6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[(5-amino-1,3-thiazol-2-yl)methyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;2-[(3S)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-5-(1,3-thiazol-2-yl)pentyl]guanidine;2-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-methylpiperidin-2-yl]ethyl]guanidine;2-[2-[(2R,4R)-4-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxan-2-yl]ethyl]guanidine

C128H151Cl4F4N31O5S2 — CID 159467694

About 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[(5-amino-1,3-thiazol-2-yl)methyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;2-[(3S)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-5-(1,3-thiazol-2-yl)pentyl]guanidine;2-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-methylpiperidin-2-yl]ethyl]guanidine;2-[2-[(2R,4R)-4-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxan-2-yl]ethyl]guanidine

6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[(5-amino-1,3-thiazol-2-yl)methyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;2-[(3S)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-5-(1,3-thiazol-2-yl)pentyl]guanidine;2-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-methylpiperidin-2-yl]ethyl]guanidine;2-[2-[(2R,4R)-4-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxan-2-yl]ethyl]guanidine (PubChem CID 159467694) has the molecular formula C128H151Cl4F4N31O5S2 and a molecular weight of 2485.77 g/mol. Its IUPAC name is 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[(5-amino-1,3-thiazol-2-yl)methyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;2-[(3S)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-5-(1,3-thiazol-2-yl)pentyl]guanidine;2-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-methylpiperidin-2-yl]ethyl]guanidine;2-[2-[(2R,4R)-4-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxan-2-yl]ethyl]guanidine.

Molecular Properties

• Compound Name: 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[(5-amino-1,3-thiazol-2-yl)methyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;2-[(3S)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-5-(1,3-thiazol-2-yl)pentyl]guanidine;2-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-methylpiperidin-2-yl]ethyl]guanidine;2-[2-[(2R,4R)-4-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxan-2-yl]ethyl]guanidine
• PubChem CID: 159467694
• Molecular Formula: C128H151Cl4F4N31O5S2
• Molecular Weight: 2485.77 g/mol
• Exact Mass: 2482.06
• IUPAC Name: 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[(5-amino-1,3-thiazol-2-yl)methyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;2-[(3S)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-5-(1,3-thiazol-2-yl)pentyl]guanidine;2-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-methylpiperidin-2-yl]ethyl]guanidine;2-[2-[(2R,4R)-4-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxan-2-yl]ethyl]guanidine
• SMILES: C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(CN[C@H](CCN=C(N)N)CCc5nccs5)cc4)c(=O)nc3[nH]2)c1.C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc([C@@H]5CCC[C@@H](CCN=C(N)N)N5C)cc4)c(=O)nc3[nH]2)c1.C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc([C@@H]5CCC[C@@H](Cc6ncc(N)s6)N5)cc4)c(=O)nc3[nH]2)c1.C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc([C@@H]5CCO[C@@H](CCN=C(N)N)C5)cc4)c(=O)nc3[nH]2)c1
• InChI: InChI=1S/C33H39ClFN9OS.C32H40ClFN8O.C32H35ClFN7OS.C31H37ClFN7O2/c1-20(36)3-2-4-22-15-26(30(35)27(34)16-22)28-17-23-19-44(33(45)43-31(23)42-28)25-8-5-21(6-9-25)18-41-24(11-12-40-32(37)38)7-10-29-39-13-14-46-29;1-19(35)5-3-6-20-15-25(29(34)26(33)16-20)27-17-22-18-42(32(43)40-30(22)39-27)24-11-9-21(10-12-24)28-8-4-7-23(41(28)2)13-14-38-31(36)37;1-18(35)4-2-5-19-12-24(30(34)25(33)13-19)27-14-21-17-41(32(42)40-31(21)39-27)23-10-8-20(9-11-23)26-7-3-6-22(38-26)15-29-37-16-28(36)43-29;1-18(34)3-2-4-19-13-25(28(33)26(32)14-19)27-16-22-17-40(31(41)39-29(22)38-27)23-7-5-20(6-8-23)21-10-12-42-24(15-21)9-11-37-30(35)36/h5-6,8-9,13-17,19-20,24,41H,2-4,7,10-12,18,36H2,1H3,(H4,37,38,40)(H,42,43,45);9-12,15-19,23,28H,3-8,13-14,35H2,1-2H3,(H4,36,37,38)(H,39,40,43);8-14,16-18,22,26,38H,2-7,15,35-36H2,1H3,(H,39,40,42);5-8,13-14,16-18,21,24H,2-4,9-12,15,34H2,1H3,(H4,35,36,37)(H,38,39,41)/t20-,24-;19-,23-,28-;18-,22-,26-;18-,21+,24-/m0000/s1
• InChIKey: LVJZKZGZMXEHPO-XLPAYJFPSA-N
• XLogP: 21.16
• TPSA: 588.33 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 28
• Rotatable Bonds: 44
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2485.77
LogP ≤ 5	21.16
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[(5-amino-1,3-thiazol-2-yl)methyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;2-[(3S)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-5-(1,3-thiazol-2-yl)pentyl]guanidine;2-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-methylpiperidin-2-yl]ethyl]guanidine;2-[2-[(2R,4R)-4-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxan-2-yl]ethyl]guanidine?

The IUPAC name of 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[(5-amino-1,3-thiazol-2-yl)methyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;2-[(3S)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-5-(1,3-thiazol-2-yl)pentyl]guanidine;2-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-methylpiperidin-2-yl]ethyl]guanidine;2-[2-[(2R,4R)-4-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxan-2-yl]ethyl]guanidine (CID 159467694) is 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[(5-amino-1,3-thiazol-2-yl)methyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;2-[(3S)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-5-(1,3-thiazol-2-yl)pentyl]guanidine;2-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-methylpiperidin-2-yl]ethyl]guanidine;2-[2-[(2R,4R)-4-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxan-2-yl]ethyl]guanidine.

What is the SMILES notation for 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[(5-amino-1,3-thiazol-2-yl)methyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;2-[(3S)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-5-(1,3-thiazol-2-yl)pentyl]guanidine;2-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-methylpiperidin-2-yl]ethyl]guanidine;2-[2-[(2R,4R)-4-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxan-2-yl]ethyl]guanidine?

The canonical SMILES for 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[(5-amino-1,3-thiazol-2-yl)methyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;2-[(3S)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-5-(1,3-thiazol-2-yl)pentyl]guanidine;2-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-methylpiperidin-2-yl]ethyl]guanidine;2-[2-[(2R,4R)-4-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxan-2-yl]ethyl]guanidine is C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(CN[C@H](CCN=C(N)N)CCc5nccs5)cc4)c(=O)nc3[nH]2)c1.C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc([C@@H]5CCC[C@@H](CCN=C(N)N)N5C)cc4)c(=O)nc3[nH]2)c1.C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc([C@@H]5CCC[C@@H](Cc6ncc(N)s6)N5)cc4)c(=O)nc3[nH]2)c1.C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc([C@@H]5CCO[C@@H](CCN=C(N)N)C5)cc4)c(=O)nc3[nH]2)c1.

What is the InChIKey of 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[(5-amino-1,3-thiazol-2-yl)methyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;2-[(3S)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-5-(1,3-thiazol-2-yl)pentyl]guanidine;2-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-methylpiperidin-2-yl]ethyl]guanidine;2-[2-[(2R,4R)-4-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxan-2-yl]ethyl]guanidine?

The InChIKey is LVJZKZGZMXEHPO-XLPAYJFPSA-N. The full InChI is InChI=1S/C33H39ClFN9OS.C32H40ClFN8O.C32H35ClFN7OS.C31H37ClFN7O2/c1-20(36)3-2-4-22-15-26(30(35)27(34)16-22)28-17-23-19-44(33(45)43-31(23)42-28)25-8-5-21(6-9-25)18-41-24(11-12-40-32(37)38)7-10-29-39-13-14-46-29;1-19(35)5-3-6-20-15-25(29(34)26(33)16-20)27-17-22-18-42(32(43)40-30(22)39-27)24-11-9-21(10-12-24)28-8-4-7-23(41(28)2)13-14-38-31(36)37;1-18(35)4-2-5-19-12-24(30(34)25(33)13-19)27-14-21-17-41(32(42)40-31(21)39-27)23-10-8-20(9-11-23)26-7-3-6-22(38-26)15-29-37-16-28(36)43-29;1-18(34)3-2-4-19-13-25(28(33)26(32)14-19)27-16-22-17-40(31(41)39-29(22)38-27)23-7-5-20(6-8-23)21-10-12-42-24(15-21)9-11-37-30(35)36/h5-6,8-9,13-17,19-20,24,41H,2-4,7,10-12,18,36H2,1H3,(H4,37,38,40)(H,42,43,45);9-12,15-19,23,28H,3-8,13-14,35H2,1-2H3,(H4,36,37,38)(H,39,40,43);8-14,16-18,22,26,38H,2-7,15,35-36H2,1H3,(H,39,40,42);5-8,13-14,16-18,21,24H,2-4,9-12,15,34H2,1H3,(H4,35,36,37)(H,38,39,41)/t20-,24-;19-,23-,28-;18-,22-,26-;18-,21+,24-/m0000/s1.

What are the key properties of 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[(5-amino-1,3-thiazol-2-yl)methyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;2-[(3S)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-5-(1,3-thiazol-2-yl)pentyl]guanidine;2-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-methylpiperidin-2-yl]ethyl]guanidine;2-[2-[(2R,4R)-4-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxan-2-yl]ethyl]guanidine?

6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[(5-amino-1,3-thiazol-2-yl)methyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;2-[(3S)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-5-(1,3-thiazol-2-yl)pentyl]guanidine;2-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-methylpiperidin-2-yl]ethyl]guanidine;2-[2-[(2R,4R)-4-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxan-2-yl]ethyl]guanidine has a molecular weight of 2485.77 g/mol, XLogP of 21.16, 44 rotatable bonds, 17 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[(5-amino-1,3-thiazol-2-yl)methyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;2-[(3S)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-5-(1,3-thiazol-2-yl)pentyl]guanidine;2-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-methylpiperidin-2-yl]ethyl]guanidine;2-[2-[(2R,4R)-4-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxan-2-yl]ethyl]guanidine is sourced from PubChem (CID 159467694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).