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

C34H39ClF2N10O — CID 122540974

IUPAC2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-[(4-fluoro-2-pyridinyl)amino]butyl]guanidine
SMILESC[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(CN[C@H](CCN=C(N)N)CNc5cc(F)ccn5)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C34H39ClF2N10O/c1-20(38)3-2-4-22-13-27(31(37)28(35)14-22)29-15-23-19-47(34(48)46-32(23)45-29)26-7-5-21(6-8-26)17-43-25(10-12-42-33(39)40)18-44-30-16-24(36)9-11-41-30/h5-9,11,13-16,19-20,25,43H,2-4,10,12,17-18,38H2,1H3,(H,41,44)(H4,39,40,42)(H,45,46,48)/t20-,25+/m0/s1
InChIKeyFGLRZGOAWTWWHQ-NBGIEHNGSA-N
MW677.20 g/mol
LogP4.61
Rot. Bonds15

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

2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-[(4-fluoro-2-pyridinyl)amino]butyl]guanidine (PubChem CID 122540974) has the molecular formula C34H39ClF2N10O and a molecular weight of 677.20 g/mol. Its IUPAC name is 2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-[(4-fluoro-2-pyridinyl)amino]butyl]guanidine.

Molecular Properties

Compound Name2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-[(4-fluoro-2-pyridinyl)amino]butyl]guanidine
PubChem CID122540974
Molecular FormulaC34H39ClF2N10O
Molecular Weight677.20 g/mol
Exact Mass676.30
IUPAC Name2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-[(4-fluoro-2-pyridinyl)amino]butyl]guanidine
SMILESC[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(CN[C@H](CCN=C(N)N)CNc5cc(F)ccn5)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C34H39ClF2N10O/c1-20(38)3-2-4-22-13-27(31(37)28(35)14-22)29-15-23-19-47(34(48)46-32(23)45-29)26-7-5-21(6-8-26)17-43-25(10-12-42-33(39)40)18-44-30-16-24(36)9-11-41-30/h5-9,11,13-16,19-20,25,43H,2-4,10,12,17-18,38H2,1H3,(H,41,44)(H4,39,40,42)(H,45,46,48)/t20-,25+/m0/s1
InChIKeyFGLRZGOAWTWWHQ-NBGIEHNGSA-N
XLogP4.61
TPSA178.05 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.20
LogP ≤ 54.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-[(4-fluoro-2-pyridinyl)amino]butyl]guanidine?
The IUPAC name of 2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-[(4-fluoro-2-pyridinyl)amino]butyl]guanidine (CID 122540974) is 2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-[(4-fluoro-2-pyridinyl)amino]butyl]guanidine.
What is the SMILES notation for 2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-[(4-fluoro-2-pyridinyl)amino]butyl]guanidine?
The canonical SMILES for 2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-[(4-fluoro-2-pyridinyl)amino]butyl]guanidine is C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(CN[C@H](CCN=C(N)N)CNc5cc(F)ccn5)cc4)c(=O)nc3[nH]2)c1.
What is the InChIKey of 2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-[(4-fluoro-2-pyridinyl)amino]butyl]guanidine?
The InChIKey is FGLRZGOAWTWWHQ-NBGIEHNGSA-N. The full InChI is InChI=1S/C34H39ClF2N10O/c1-20(38)3-2-4-22-13-27(31(37)28(35)14-22)29-15-23-19-47(34(48)46-32(23)45-29)26-7-5-21(6-8-26)17-43-25(10-12-42-33(39)40)18-44-30-16-24(36)9-11-41-30/h5-9,11,13-16,19-20,25,43H,2-4,10,12,17-18,38H2,1H3,(H,41,44)(H4,39,40,42)(H,45,46,48)/t20-,25+/m0/s1.
What are the key properties of 2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-[(4-fluoro-2-pyridinyl)amino]butyl]guanidine?
2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-[(4-fluoro-2-pyridinyl)amino]butyl]guanidine has a molecular weight of 677.20 g/mol, XLogP of 4.61, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-[(4-fluoro-2-pyridinyl)amino]butyl]guanidine is sourced from PubChem (CID 122540974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).