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

C33H39ClFN9OS — CID 122428652

About 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-[(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 (PubChem CID 122428652) has the molecular formula C33H39ClFN9OS and a molecular weight of 664.26 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 122428652
• Molecular Formula: C33H39ClFN9OS
• Molecular Weight: 664.26 g/mol
• Exact Mass: 663.27
• IUPAC Name: 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
• 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
• InChI: InChI=1S/C33H39ClFN9OS/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/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)/t20-,24-/m0/s1
• InChIKey: OBISBDRILSCVAM-RDPSFJRHSA-N
• XLogP: 5.05
• TPSA: 166.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.26
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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 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?

The IUPAC name of 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 (CID 122428652) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 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.

What is the InChIKey of 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?

The InChIKey is OBISBDRILSCVAM-RDPSFJRHSA-N. The full InChI is InChI=1S/C33H39ClFN9OS/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/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)/t20-,24-/m0/s1.

What are the key properties of 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-[(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 has a molecular weight of 664.26 g/mol, XLogP of 5.05, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 122428652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).