3-[4-[(2R,6S)-4-amino-6-(2-aminoethyl)oxan-2-yl]phenyl]-6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

C31H37ClFN5O2 — CID 157446538

IUPAC3-[4-[(2R,6S)-4-amino-6-(2-aminoethyl)oxan-2-yl]phenyl]-6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESCC(C)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc([C@H]5CC(N)C[C@H](CCN)O5)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C31H37ClFN5O2/c1-18(2)4-3-5-19-12-25(29(33)26(32)13-19)27-14-21-17-38(31(39)37-30(21)36-27)23-8-6-20(7-9-23)28-16-22(35)15-24(40-28)10-11-34/h6-9,12-14,17-18,22,24,28H,3-5,10-11,15-16,34-35H2,1-2H3,(H,36,37,39)/t22?,24-,28+/m0/s1
InChIKeyLSNOUYLCTRONTB-NOCBEEOWSA-N
MW566.12 g/mol
LogP6.05
Rot. Bonds9

About 3-[4-[(2R,6S)-4-amino-6-(2-aminoethyl)oxan-2-yl]phenyl]-6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

3-[4-[(2R,6S)-4-amino-6-(2-aminoethyl)oxan-2-yl]phenyl]-6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 157446538) has the molecular formula C31H37ClFN5O2 and a molecular weight of 566.12 g/mol. Its IUPAC name is 3-[4-[(2R,6S)-4-amino-6-(2-aminoethyl)oxan-2-yl]phenyl]-6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-[4-[(2R,6S)-4-amino-6-(2-aminoethyl)oxan-2-yl]phenyl]-6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
PubChem CID157446538
Molecular FormulaC31H37ClFN5O2
Molecular Weight566.12 g/mol
Exact Mass565.26
IUPAC Name3-[4-[(2R,6S)-4-amino-6-(2-aminoethyl)oxan-2-yl]phenyl]-6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESCC(C)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc([C@H]5CC(N)C[C@H](CCN)O5)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C31H37ClFN5O2/c1-18(2)4-3-5-19-12-25(29(33)26(32)13-19)27-14-21-17-38(31(39)37-30(21)36-27)23-8-6-20(7-9-23)28-16-22(35)15-24(40-28)10-11-34/h6-9,12-14,17-18,22,24,28H,3-5,10-11,15-16,34-35H2,1-2H3,(H,36,37,39)/t22?,24-,28+/m0/s1
InChIKeyLSNOUYLCTRONTB-NOCBEEOWSA-N
XLogP6.05
TPSA111.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.12
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[4-[(2R,6S)-4-amino-6-(2-aminoethyl)oxan-2-yl]phenyl]-6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one with MolForge

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Related Compounds

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
3-[(2R,5S)-5-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxolan-2-yl]propanimidamide
CID 158098495
2-[2-[(2R,4R)-2-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxan-4-yl]ethyl]guanidine
CID 122541100
N'-[2-[(2S,6R)-4-amino-6-[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxan-2-yl]ethyl]ethanimidamide;N'-[2-[(2S,6R)-4-(1-aminoethylideneamino)-6-[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxan-2-yl]ethyl]ethanimidamide;2-chloro-N'-[2-[(2S,6S)-6-[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]ethanimidamide;N'-[2-[(2S,6S)-6-[4-[6-[3-chloro-2-fluoro-5-[(4R)-5-hydroxy-4-methylpentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]ethanimidamide;N'-[2-[(2S,6S)-6-[4-[6-[3-chloro-2-fluoro-5-[(4R)-5-hydroxy-4-methylpentyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]-2-fluoroethanimidamide
CID 159465692
3-[4-[[3-(aminomethylamino)propylamino]methyl]phenyl]-6-[3-chloro-2-fluoro-5-(3-methylbutyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 134389737
6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-(2-cyclopropylethyl)piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 122428835
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
2-[3-[(2S,4R)-4-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxan-2-yl]propyl]guanidine
CID 122432845
6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-3-[4-[(2S,6R)-6-[3-(2-oxo-1H-pyridin-4-yl)propyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 161310659
2-[2-[4-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]morpholin-2-yl]ethyl]guanidine
CID 122540971
3-[4-[(2R,6R)-6-[2-(1H-benzimidazol-2-ylamino)ethyl]piperidin-2-yl]phenyl]-6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 160644065
6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[2-(2,3,4-triaza-1-azoniacyclopenta-1,3,5-trien-5-yl)ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 140847804

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2R,6S)-4-amino-6-(2-aminoethyl)oxan-2-yl]phenyl]-6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The IUPAC name of 3-[4-[(2R,6S)-4-amino-6-(2-aminoethyl)oxan-2-yl]phenyl]-6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (CID 157446538) is 3-[4-[(2R,6S)-4-amino-6-(2-aminoethyl)oxan-2-yl]phenyl]-6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 3-[4-[(2R,6S)-4-amino-6-(2-aminoethyl)oxan-2-yl]phenyl]-6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The canonical SMILES for 3-[4-[(2R,6S)-4-amino-6-(2-aminoethyl)oxan-2-yl]phenyl]-6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is CC(C)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc([C@H]5CC(N)C[C@H](CCN)O5)cc4)c(=O)nc3[nH]2)c1.
What is the InChIKey of 3-[4-[(2R,6S)-4-amino-6-(2-aminoethyl)oxan-2-yl]phenyl]-6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The InChIKey is LSNOUYLCTRONTB-NOCBEEOWSA-N. The full InChI is InChI=1S/C31H37ClFN5O2/c1-18(2)4-3-5-19-12-25(29(33)26(32)13-19)27-14-21-17-38(31(39)37-30(21)36-27)23-8-6-20(7-9-23)28-16-22(35)15-24(40-28)10-11-34/h6-9,12-14,17-18,22,24,28H,3-5,10-11,15-16,34-35H2,1-2H3,(H,36,37,39)/t22?,24-,28+/m0/s1.
What are the key properties of 3-[4-[(2R,6S)-4-amino-6-(2-aminoethyl)oxan-2-yl]phenyl]-6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
3-[4-[(2R,6S)-4-amino-6-(2-aminoethyl)oxan-2-yl]phenyl]-6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 566.12 g/mol, XLogP of 6.05, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2R,6S)-4-amino-6-(2-aminoethyl)oxan-2-yl]phenyl]-6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 157446538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).