2-[2-[(2R)-2-[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-6-(hydroxymethyl)oxan-4-yl]ethyl]guanidine

C33H40ClFN6O3 — CID 147240340

About 2-[2-[(2R)-2-[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-6-(hydroxymethyl)oxan-4-yl]ethyl]guanidine

2-[2-[(2R)-2-[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-6-(hydroxymethyl)oxan-4-yl]ethyl]guanidine (PubChem CID 147240340) has the molecular formula C33H40ClFN6O3 and a molecular weight of 623.17 g/mol. Its IUPAC name is 2-[2-[(2R)-2-[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-6-(hydroxymethyl)oxan-4-yl]ethyl]guanidine.

Molecular Properties

• Compound Name: 2-[2-[(2R)-2-[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-6-(hydroxymethyl)oxan-4-yl]ethyl]guanidine
• PubChem CID: 147240340
• Molecular Formula: C33H40ClFN6O3
• Molecular Weight: 623.17 g/mol
• Exact Mass: 622.28
• IUPAC Name: 2-[2-[(2R)-2-[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-6-(hydroxymethyl)oxan-4-yl]ethyl]guanidine
• SMILES: CC(C)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc([C@H]5CC(CCN=C(N)N)CC(CO)O5)cc4)c(=O)nc3[nH]2)c1
• InChI: InChI=1S/C33H40ClFN6O3/c1-19(2)4-3-5-20-13-26(30(35)27(34)14-20)28-16-23-17-41(33(43)40-31(23)39-28)24-8-6-22(7-9-24)29-15-21(10-11-38-32(36)37)12-25(18-42)44-29/h6-9,13-14,16-17,19,21,25,29,42H,3-5,10-12,15,18H2,1-2H3,(H4,36,37,38)(H,39,40,43)/t21?,25?,29-/m1/s1
• InChIKey: CKQJLGPELMQRGN-CXBZOWBPSA-N
• XLogP: 5.64
• TPSA: 144.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.17
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-[2-[(2R)-2-[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-6-(hydroxymethyl)oxan-4-yl]ethyl]guanidine?

The IUPAC name of 2-[2-[(2R)-2-[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-6-(hydroxymethyl)oxan-4-yl]ethyl]guanidine (CID 147240340) is 2-[2-[(2R)-2-[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-6-(hydroxymethyl)oxan-4-yl]ethyl]guanidine.

What is the SMILES notation for 2-[2-[(2R)-2-[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-6-(hydroxymethyl)oxan-4-yl]ethyl]guanidine?

The canonical SMILES for 2-[2-[(2R)-2-[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-6-(hydroxymethyl)oxan-4-yl]ethyl]guanidine is CC(C)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc([C@H]5CC(CCN=C(N)N)CC(CO)O5)cc4)c(=O)nc3[nH]2)c1.

What is the InChIKey of 2-[2-[(2R)-2-[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-6-(hydroxymethyl)oxan-4-yl]ethyl]guanidine?

The InChIKey is CKQJLGPELMQRGN-CXBZOWBPSA-N. The full InChI is InChI=1S/C33H40ClFN6O3/c1-19(2)4-3-5-20-13-26(30(35)27(34)14-20)28-16-23-17-41(33(43)40-31(23)39-28)24-8-6-22(7-9-24)29-15-21(10-11-38-32(36)37)12-25(18-42)44-29/h6-9,13-14,16-17,19,21,25,29,42H,3-5,10-12,15,18H2,1-2H3,(H4,36,37,38)(H,39,40,43)/t21?,25?,29-/m1/s1.

What are the key properties of 2-[2-[(2R)-2-[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-6-(hydroxymethyl)oxan-4-yl]ethyl]guanidine?

2-[2-[(2R)-2-[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-6-(hydroxymethyl)oxan-4-yl]ethyl]guanidine has a molecular weight of 623.17 g/mol, XLogP of 5.64, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2R)-2-[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-6-(hydroxymethyl)oxan-4-yl]ethyl]guanidine is sourced from PubChem (CID 147240340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).