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

C27H32ClFN8O — CID 122428143

IUPAC2-[(3R)-3-amino-3-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]propyl]guanidine
SMILESC[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc([C@H](N)CCN=C(N)N)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C27H32ClFN8O/c1-15(30)3-2-4-16-11-20(24(29)21(28)12-16)23-13-18-14-37(27(38)36-25(18)35-23)19-7-5-17(6-8-19)22(31)9-10-34-26(32)33/h5-8,11-15,22H,2-4,9-10,30-31H2,1H3,(H4,32,33,34)(H,35,36,38)/t15-,22+/m0/s1
InChIKeyAOXHOJCTXHLKNK-OYHNWAKOSA-N
MW539.06 g/mol
LogP3.51
Rot. Bonds10

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

2-[(3R)-3-amino-3-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]propyl]guanidine (PubChem CID 122428143) has the molecular formula C27H32ClFN8O and a molecular weight of 539.06 g/mol. Its IUPAC name is 2-[(3R)-3-amino-3-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]propyl]guanidine.

Molecular Properties

Compound Name2-[(3R)-3-amino-3-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]propyl]guanidine
PubChem CID122428143
Molecular FormulaC27H32ClFN8O
Molecular Weight539.06 g/mol
Exact Mass538.24
IUPAC Name2-[(3R)-3-amino-3-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]propyl]guanidine
SMILESC[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc([C@H](N)CCN=C(N)N)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C27H32ClFN8O/c1-15(30)3-2-4-16-11-20(24(29)21(28)12-16)23-13-18-14-37(27(38)36-25(18)35-23)19-7-5-17(6-8-19)22(31)9-10-34-26(32)33/h5-8,11-15,22H,2-4,9-10,30-31H2,1H3,(H4,32,33,34)(H,35,36,38)/t15-,22+/m0/s1
InChIKeyAOXHOJCTXHLKNK-OYHNWAKOSA-N
XLogP3.51
TPSA167.12 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.06
LogP ≤ 53.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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-amino-3-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]propyl]guanidine?
The IUPAC name of 2-[(3R)-3-amino-3-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]propyl]guanidine (CID 122428143) is 2-[(3R)-3-amino-3-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]propyl]guanidine.
What is the SMILES notation for 2-[(3R)-3-amino-3-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]propyl]guanidine?
The canonical SMILES for 2-[(3R)-3-amino-3-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]propyl]guanidine is C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc([C@H](N)CCN=C(N)N)cc4)c(=O)nc3[nH]2)c1.
What is the InChIKey of 2-[(3R)-3-amino-3-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]propyl]guanidine?
The InChIKey is AOXHOJCTXHLKNK-OYHNWAKOSA-N. The full InChI is InChI=1S/C27H32ClFN8O/c1-15(30)3-2-4-16-11-20(24(29)21(28)12-16)23-13-18-14-37(27(38)36-25(18)35-23)19-7-5-17(6-8-19)22(31)9-10-34-26(32)33/h5-8,11-15,22H,2-4,9-10,30-31H2,1H3,(H4,32,33,34)(H,35,36,38)/t15-,22+/m0/s1.
What are the key properties of 2-[(3R)-3-amino-3-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]propyl]guanidine?
2-[(3R)-3-amino-3-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]propyl]guanidine has a molecular weight of 539.06 g/mol, XLogP of 3.51, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-amino-3-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]propyl]guanidine is sourced from PubChem (CID 122428143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).