2-[(3S)-3-[[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]butyl]guanidine

C30H37ClFN7O — CID 157261728

IUPAC2-[(3S)-3-[[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]butyl]guanidine
SMILESCC(C)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(CN[C@@H](C)CCN=C(N)N)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C30H37ClFN7O/c1-18(2)5-4-6-21-13-24(27(32)25(31)14-21)26-15-22-17-39(30(40)38-28(22)37-26)23-9-7-20(8-10-23)16-36-19(3)11-12-35-29(33)34/h7-10,13-15,17-19,36H,4-6,11-12,16H2,1-3H3,(H4,33,34,35)(H,37,38,40)/t19-/m0/s1
InChIKeyAXNRODNPPIFGNW-IBGZPJMESA-N
MW566.13 g/mol
LogP5.29
Rot. Bonds12

About 2-[(3S)-3-[[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]butyl]guanidine

2-[(3S)-3-[[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]butyl]guanidine (PubChem CID 157261728) has the molecular formula C30H37ClFN7O and a molecular weight of 566.13 g/mol. Its IUPAC name is 2-[(3S)-3-[[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]butyl]guanidine.

Molecular Properties

Compound Name2-[(3S)-3-[[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]butyl]guanidine
PubChem CID157261728
Molecular FormulaC30H37ClFN7O
Molecular Weight566.13 g/mol
Exact Mass565.27
IUPAC Name2-[(3S)-3-[[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]butyl]guanidine
SMILESCC(C)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(CN[C@@H](C)CCN=C(N)N)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C30H37ClFN7O/c1-18(2)5-4-6-21-13-24(27(32)25(31)14-21)26-15-22-17-39(30(40)38-28(22)37-26)23-9-7-20(8-10-23)16-36-19(3)11-12-35-29(33)34/h7-10,13-15,17-19,36H,4-6,11-12,16H2,1-3H3,(H4,33,34,35)(H,37,38,40)/t19-/m0/s1
InChIKeyAXNRODNPPIFGNW-IBGZPJMESA-N
XLogP5.29
TPSA127.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.13
LogP ≤ 55.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]butyl]guanidine?
The IUPAC name of 2-[(3S)-3-[[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]butyl]guanidine (CID 157261728) is 2-[(3S)-3-[[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]butyl]guanidine.
What is the SMILES notation for 2-[(3S)-3-[[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]butyl]guanidine?
The canonical SMILES for 2-[(3S)-3-[[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]butyl]guanidine is CC(C)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(CN[C@@H](C)CCN=C(N)N)cc4)c(=O)nc3[nH]2)c1.
What is the InChIKey of 2-[(3S)-3-[[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]butyl]guanidine?
The InChIKey is AXNRODNPPIFGNW-IBGZPJMESA-N. The full InChI is InChI=1S/C30H37ClFN7O/c1-18(2)5-4-6-21-13-24(27(32)25(31)14-21)26-15-22-17-39(30(40)38-28(22)37-26)23-9-7-20(8-10-23)16-36-19(3)11-12-35-29(33)34/h7-10,13-15,17-19,36H,4-6,11-12,16H2,1-3H3,(H4,33,34,35)(H,37,38,40)/t19-/m0/s1.
What are the key properties of 2-[(3S)-3-[[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]butyl]guanidine?
2-[(3S)-3-[[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]butyl]guanidine has a molecular weight of 566.13 g/mol, XLogP of 5.29, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]butyl]guanidine is sourced from PubChem (CID 157261728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).