6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[(1H-imidazol-2-ylmethylamino)methyl]piperidin-2-yl]phenyl]-2,7-dihydropyrrolo[2,3-d]pyrimidin-2-ol

C33H40ClFN8O — CID 134315235

About 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[(1H-imidazol-2-ylmethylamino)methyl]piperidin-2-yl]phenyl]-2,7-dihydropyrrolo[2,3-d]pyrimidin-2-ol

6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[(1H-imidazol-2-ylmethylamino)methyl]piperidin-2-yl]phenyl]-2,7-dihydropyrrolo[2,3-d]pyrimidin-2-ol (PubChem CID 134315235) has the molecular formula C33H40ClFN8O and a molecular weight of 619.19 g/mol. Its IUPAC name is 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[(1H-imidazol-2-ylmethylamino)methyl]piperidin-2-yl]phenyl]-2,7-dihydropyrrolo[2,3-d]pyrimidin-2-ol.

Molecular Properties

• Compound Name: 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[(1H-imidazol-2-ylmethylamino)methyl]piperidin-2-yl]phenyl]-2,7-dihydropyrrolo[2,3-d]pyrimidin-2-ol
• PubChem CID: 134315235
• Molecular Formula: C33H40ClFN8O
• Molecular Weight: 619.19 g/mol
• Exact Mass: 618.30
• IUPAC Name: 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[(1H-imidazol-2-ylmethylamino)methyl]piperidin-2-yl]phenyl]-2,7-dihydropyrrolo[2,3-d]pyrimidin-2-ol
• SMILES: C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3c([nH]2)=NC(O)N(c2ccc([C@@H]4CCC[C@@H](CNCc5ncc[nH]5)N4)cc2)C=3)c1
• InChI: InChI=1S/C33H40ClFN8O/c1-20(36)4-2-5-21-14-26(31(35)27(34)15-21)29-16-23-19-43(33(44)42-32(23)41-29)25-10-8-22(9-11-25)28-7-3-6-24(40-28)17-37-18-30-38-12-13-39-30/h8-16,19-20,24,28,33,37,40,44H,2-7,17-18,36H2,1H3,(H,38,39)(H,41,42)/t20-,24-,28-,33?/m0/s1
• InChIKey: XKGNDDBANWLWJK-FASDAUMISA-N
• XLogP: 3.99
• TPSA: 130.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.19
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[(1H-imidazol-2-ylmethylamino)methyl]piperidin-2-yl]phenyl]-2,7-dihydropyrrolo[2,3-d]pyrimidin-2-ol?

The IUPAC name of 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[(1H-imidazol-2-ylmethylamino)methyl]piperidin-2-yl]phenyl]-2,7-dihydropyrrolo[2,3-d]pyrimidin-2-ol (CID 134315235) is 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[(1H-imidazol-2-ylmethylamino)methyl]piperidin-2-yl]phenyl]-2,7-dihydropyrrolo[2,3-d]pyrimidin-2-ol.

What is the SMILES notation for 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[(1H-imidazol-2-ylmethylamino)methyl]piperidin-2-yl]phenyl]-2,7-dihydropyrrolo[2,3-d]pyrimidin-2-ol?

The canonical SMILES for 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[(1H-imidazol-2-ylmethylamino)methyl]piperidin-2-yl]phenyl]-2,7-dihydropyrrolo[2,3-d]pyrimidin-2-ol is C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3c([nH]2)=NC(O)N(c2ccc([C@@H]4CCC[C@@H](CNCc5ncc[nH]5)N4)cc2)C=3)c1.

What is the InChIKey of 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[(1H-imidazol-2-ylmethylamino)methyl]piperidin-2-yl]phenyl]-2,7-dihydropyrrolo[2,3-d]pyrimidin-2-ol?

The InChIKey is XKGNDDBANWLWJK-FASDAUMISA-N. The full InChI is InChI=1S/C33H40ClFN8O/c1-20(36)4-2-5-21-14-26(31(35)27(34)15-21)29-16-23-19-43(33(44)42-32(23)41-29)25-10-8-22(9-11-25)28-7-3-6-24(40-28)17-37-18-30-38-12-13-39-30/h8-16,19-20,24,28,33,37,40,44H,2-7,17-18,36H2,1H3,(H,38,39)(H,41,42)/t20-,24-,28-,33?/m0/s1.

What are the key properties of 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[(1H-imidazol-2-ylmethylamino)methyl]piperidin-2-yl]phenyl]-2,7-dihydropyrrolo[2,3-d]pyrimidin-2-ol?

6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[(1H-imidazol-2-ylmethylamino)methyl]piperidin-2-yl]phenyl]-2,7-dihydropyrrolo[2,3-d]pyrimidin-2-ol has a molecular weight of 619.19 g/mol, XLogP of 3.99, 11 rotatable bonds, 6 hydrogen bond donors, and 7 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-[(1H-imidazol-2-ylmethylamino)methyl]piperidin-2-yl]phenyl]-2,7-dihydropyrrolo[2,3-d]pyrimidin-2-ol is sourced from PubChem (CID 134315235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).