3-[4-[(2S,7S)-7-[(2-amino-1,3-oxazol-5-yl)methyl]azepan-2-yl]phenyl]-6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

C33H37ClFN7O2 — CID 134315255

IUPAC3-[4-[(2S,7S)-7-[(2-amino-1,3-oxazol-5-yl)methyl]azepan-2-yl]phenyl]-6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESC[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc([C@@H]5CCCC[C@@H](Cc6cnc(N)o6)N5)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C33H37ClFN7O2/c1-19(36)5-4-6-20-13-26(30(35)27(34)14-20)29-15-22-18-42(33(43)41-31(22)40-29)24-11-9-21(10-12-24)28-8-3-2-7-23(39-28)16-25-17-38-32(37)44-25/h9-15,17-19,23,28,39H,2-8,16,36H2,1H3,(H2,37,38)(H,40,41,43)/t19-,23-,28-/m0/s1
InChIKeyQNYKNKGKJVUSHC-AMAALNMCSA-N
MW618.16 g/mol
LogP6.23
Rot. Bonds9

About 3-[4-[(2S,7S)-7-[(2-amino-1,3-oxazol-5-yl)methyl]azepan-2-yl]phenyl]-6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

3-[4-[(2S,7S)-7-[(2-amino-1,3-oxazol-5-yl)methyl]azepan-2-yl]phenyl]-6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 134315255) has the molecular formula C33H37ClFN7O2 and a molecular weight of 618.16 g/mol. Its IUPAC name is 3-[4-[(2S,7S)-7-[(2-amino-1,3-oxazol-5-yl)methyl]azepan-2-yl]phenyl]-6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-[4-[(2S,7S)-7-[(2-amino-1,3-oxazol-5-yl)methyl]azepan-2-yl]phenyl]-6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
PubChem CID134315255
Molecular FormulaC33H37ClFN7O2
Molecular Weight618.16 g/mol
Exact Mass617.27
IUPAC Name3-[4-[(2S,7S)-7-[(2-amino-1,3-oxazol-5-yl)methyl]azepan-2-yl]phenyl]-6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESC[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc([C@@H]5CCCC[C@@H](Cc6cnc(N)o6)N5)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C33H37ClFN7O2/c1-19(36)5-4-6-20-13-26(30(35)27(34)14-20)29-15-22-18-42(33(43)41-31(22)40-29)24-11-9-21(10-12-24)28-8-3-2-7-23(39-28)16-25-17-38-32(37)44-25/h9-15,17-19,23,28,39H,2-8,16,36H2,1H3,(H2,37,38)(H,40,41,43)/t19-,23-,28-/m0/s1
InChIKeyQNYKNKGKJVUSHC-AMAALNMCSA-N
XLogP6.23
TPSA140.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.16
LogP ≤ 56.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[4-[(2S,7S)-7-[(2-amino-1,3-oxazol-5-yl)methyl]azepan-2-yl]phenyl]-6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one with MolForge

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Related Compounds

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
N'-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]methanimidamide
CID 122428293
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
N-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]acetamide
CID 122428641
6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2R,6R)-6-[2-(1H-imidazol-2-ylamino)ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 122428838
6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-3-[4-[6-[(1,2,3,6-tetrahydropyrazin-5-ylamino)methyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 161456570
6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[(pyridazin-3-ylmethylamino)methyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 122541090
2-[(6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl N'-methylcarbamimidothioate
CID 157280810
3-[4-[(2S,6S)-6-(2-aminoethyl)piperidin-2-yl]phenyl]-6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 122428887
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
N'-[2-[(2S,7S)-7-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-chlorophenyl]azepan-2-yl]ethyl]ethanimidamide
CID 166719309
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S,7S)-7-[(2-amino-1,3-oxazol-5-yl)methyl]azepan-2-yl]phenyl]-6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The IUPAC name of 3-[4-[(2S,7S)-7-[(2-amino-1,3-oxazol-5-yl)methyl]azepan-2-yl]phenyl]-6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (CID 134315255) is 3-[4-[(2S,7S)-7-[(2-amino-1,3-oxazol-5-yl)methyl]azepan-2-yl]phenyl]-6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 3-[4-[(2S,7S)-7-[(2-amino-1,3-oxazol-5-yl)methyl]azepan-2-yl]phenyl]-6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The canonical SMILES for 3-[4-[(2S,7S)-7-[(2-amino-1,3-oxazol-5-yl)methyl]azepan-2-yl]phenyl]-6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc([C@@H]5CCCC[C@@H](Cc6cnc(N)o6)N5)cc4)c(=O)nc3[nH]2)c1.
What is the InChIKey of 3-[4-[(2S,7S)-7-[(2-amino-1,3-oxazol-5-yl)methyl]azepan-2-yl]phenyl]-6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The InChIKey is QNYKNKGKJVUSHC-AMAALNMCSA-N. The full InChI is InChI=1S/C33H37ClFN7O2/c1-19(36)5-4-6-20-13-26(30(35)27(34)14-20)29-15-22-18-42(33(43)41-31(22)40-29)24-11-9-21(10-12-24)28-8-3-2-7-23(39-28)16-25-17-38-32(37)44-25/h9-15,17-19,23,28,39H,2-8,16,36H2,1H3,(H2,37,38)(H,40,41,43)/t19-,23-,28-/m0/s1.
What are the key properties of 3-[4-[(2S,7S)-7-[(2-amino-1,3-oxazol-5-yl)methyl]azepan-2-yl]phenyl]-6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
3-[4-[(2S,7S)-7-[(2-amino-1,3-oxazol-5-yl)methyl]azepan-2-yl]phenyl]-6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 618.16 g/mol, XLogP of 6.23, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S,7S)-7-[(2-amino-1,3-oxazol-5-yl)methyl]azepan-2-yl]phenyl]-6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 134315255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).