2-[(3R)-1-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]-5-hydroxypentan-3-yl]guanidine

C31H40ClFN8O2 — CID 122428566

IUPAC2-[(3R)-1-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]-5-hydroxypentan-3-yl]guanidine
SMILESC[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc([C@H](C)NCC[C@H](CCO)N=C(N)N)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C31H40ClFN8O2/c1-18(34)4-3-5-20-14-25(28(33)26(32)15-20)27-16-22-17-41(31(43)40-29(22)39-27)24-8-6-21(7-9-24)19(2)37-12-10-23(11-13-42)38-30(35)36/h6-9,14-19,23,37,42H,3-5,10-13,34H2,1-2H3,(H4,35,36,38)(H,39,40,43)/t18-,19-,23+/m0/s1
InChIKeyDILFKXVZBKQGEO-SFYKDHMMSA-N
MW611.17 g/mol
LogP3.91
Rot. Bonds14

About 2-[(3R)-1-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]-5-hydroxypentan-3-yl]guanidine

2-[(3R)-1-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]-5-hydroxypentan-3-yl]guanidine (PubChem CID 122428566) has the molecular formula C31H40ClFN8O2 and a molecular weight of 611.17 g/mol. Its IUPAC name is 2-[(3R)-1-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]-5-hydroxypentan-3-yl]guanidine.

Molecular Properties

Compound Name2-[(3R)-1-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]-5-hydroxypentan-3-yl]guanidine
PubChem CID122428566
Molecular FormulaC31H40ClFN8O2
Molecular Weight611.17 g/mol
Exact Mass610.29
IUPAC Name2-[(3R)-1-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]-5-hydroxypentan-3-yl]guanidine
SMILESC[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc([C@H](C)NCC[C@H](CCO)N=C(N)N)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C31H40ClFN8O2/c1-18(34)4-3-5-20-14-25(28(33)26(32)15-20)27-16-22-17-41(31(43)40-29(22)39-27)24-8-6-21(7-9-24)19(2)37-12-10-23(11-13-42)38-30(35)36/h6-9,14-19,23,37,42H,3-5,10-13,34H2,1-2H3,(H4,35,36,38)(H,39,40,43)/t18-,19-,23+/m0/s1
InChIKeyDILFKXVZBKQGEO-SFYKDHMMSA-N
XLogP3.91
TPSA173.36 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.17
LogP ≤ 53.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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)-1-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]-5-hydroxypentan-3-yl]guanidine?
The IUPAC name of 2-[(3R)-1-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]-5-hydroxypentan-3-yl]guanidine (CID 122428566) is 2-[(3R)-1-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]-5-hydroxypentan-3-yl]guanidine.
What is the SMILES notation for 2-[(3R)-1-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]-5-hydroxypentan-3-yl]guanidine?
The canonical SMILES for 2-[(3R)-1-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]-5-hydroxypentan-3-yl]guanidine is C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc([C@H](C)NCC[C@H](CCO)N=C(N)N)cc4)c(=O)nc3[nH]2)c1.
What is the InChIKey of 2-[(3R)-1-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]-5-hydroxypentan-3-yl]guanidine?
The InChIKey is DILFKXVZBKQGEO-SFYKDHMMSA-N. The full InChI is InChI=1S/C31H40ClFN8O2/c1-18(34)4-3-5-20-14-25(28(33)26(32)15-20)27-16-22-17-41(31(43)40-29(22)39-27)24-8-6-21(7-9-24)19(2)37-12-10-23(11-13-42)38-30(35)36/h6-9,14-19,23,37,42H,3-5,10-13,34H2,1-2H3,(H4,35,36,38)(H,39,40,43)/t18-,19-,23+/m0/s1.
What are the key properties of 2-[(3R)-1-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]-5-hydroxypentan-3-yl]guanidine?
2-[(3R)-1-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]-5-hydroxypentan-3-yl]guanidine has a molecular weight of 611.17 g/mol, XLogP of 3.91, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]-5-hydroxypentan-3-yl]guanidine is sourced from PubChem (CID 122428566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).