1-[4-[[5-[4-(4-fluorophenoxy)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]propan-2-one

C28H27FN4O3 — CID 159174907

IUPAC1-[4-[[5-[4-(4-fluorophenoxy)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]propan-2-one
SMILESCC(=O)CC1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccc(F)cc5)cc4)c23)CC1
InChIInChI=1S/C28H27FN4O3/c1-17(34)14-18-2-8-21(9-3-18)33-28-25-24(15-30-27(25)31-16-32-28)26(35)19-4-10-22(11-5-19)36-23-12-6-20(29)7-13-23/h4-7,10-13,15-16,18,21H,2-3,8-9,14H2,1H3,(H2,30,31,32,33)
InChIKeyKMDPZGUGMQCHBC-UHFFFAOYSA-N
MW486.55 g/mol
LogP6.07
Rot. Bonds8

About 1-[4-[[5-[4-(4-fluorophenoxy)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]propan-2-one

1-[4-[[5-[4-(4-fluorophenoxy)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]propan-2-one (PubChem CID 159174907) has the molecular formula C28H27FN4O3 and a molecular weight of 486.55 g/mol. Its IUPAC name is 1-[4-[[5-[4-(4-fluorophenoxy)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]propan-2-one.

Molecular Properties

Compound Name1-[4-[[5-[4-(4-fluorophenoxy)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]propan-2-one
PubChem CID159174907
Molecular FormulaC28H27FN4O3
Molecular Weight486.55 g/mol
Exact Mass486.21
IUPAC Name1-[4-[[5-[4-(4-fluorophenoxy)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]propan-2-one
SMILESCC(=O)CC1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccc(F)cc5)cc4)c23)CC1
InChIInChI=1S/C28H27FN4O3/c1-17(34)14-18-2-8-21(9-3-18)33-28-25-24(15-30-27(25)31-16-32-28)26(35)19-4-10-22(11-5-19)36-23-12-6-20(29)7-13-23/h4-7,10-13,15-16,18,21H,2-3,8-9,14H2,1H3,(H2,30,31,32,33)
InChIKeyKMDPZGUGMQCHBC-UHFFFAOYSA-N
XLogP6.07
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.55
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[[(3R,7S)-7-[(1R)-1-hydroxyethyl]oxepan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-phenoxyphenyl)methanone
CID 134296346
1-[3-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 134282907
tert-butyl 2-[4-[[5-(5-methoxy-2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetate
CID 147698557
methyl 3-[3-[[5-(4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]oxirane-2-carboxylate
CID 134283040
[6-(cyclohexylamino)-2-fluoro-3-pyridinyl]-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 67453245
[4-(4-chlorophenoxy)phenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone
CID 134283436
N-[4-[[5-(2-chloro-6-phenoxypyridine-3-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide
CID 134282911
(2-methylphenyl)-[4-[[4-(2-phenylethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 160532590
2-chloro-1-[3-[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone
CID 134283232
3-[[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]azetidine-1-carboxylic acid
CID 175130551
(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6R)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 134283326
bis[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 175783854

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-[4-(4-fluorophenoxy)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]propan-2-one?
The IUPAC name of 1-[4-[[5-[4-(4-fluorophenoxy)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]propan-2-one (CID 159174907) is 1-[4-[[5-[4-(4-fluorophenoxy)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]propan-2-one.
What is the SMILES notation for 1-[4-[[5-[4-(4-fluorophenoxy)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]propan-2-one?
The canonical SMILES for 1-[4-[[5-[4-(4-fluorophenoxy)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]propan-2-one is CC(=O)CC1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccc(F)cc5)cc4)c23)CC1.
What is the InChIKey of 1-[4-[[5-[4-(4-fluorophenoxy)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]propan-2-one?
The InChIKey is KMDPZGUGMQCHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O3/c1-17(34)14-18-2-8-21(9-3-18)33-28-25-24(15-30-27(25)31-16-32-28)26(35)19-4-10-22(11-5-19)36-23-12-6-20(29)7-13-23/h4-7,10-13,15-16,18,21H,2-3,8-9,14H2,1H3,(H2,30,31,32,33).
What are the key properties of 1-[4-[[5-[4-(4-fluorophenoxy)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]propan-2-one?
1-[4-[[5-[4-(4-fluorophenoxy)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]propan-2-one has a molecular weight of 486.55 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-[4-(4-fluorophenoxy)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]propan-2-one is sourced from PubChem (CID 159174907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).