4-[4-[3-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid

C27H19FN4O3 — CID 169204037

IUPAC4-[4-[3-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid
SMILESCc1c(NC(=O)c2ccc(F)cc2)cccc1-c1ncnc2[nH]c(-c3ccc(C(=O)O)cc3)cc12
InChIInChI=1S/C27H19FN4O3/c1-15-20(3-2-4-22(15)32-26(33)17-9-11-19(28)12-10-17)24-21-13-23(31-25(21)30-14-29-24)16-5-7-18(8-6-16)27(34)35/h2-14H,1H3,(H,32,33)(H,34,35)(H,29,30,31)
InChIKeyPKUQLLNNQGGVBL-UHFFFAOYSA-N
MW466.47 g/mol
LogP5.69
Rot. Bonds5

About 4-[4-[3-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid

4-[4-[3-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid (PubChem CID 169204037) has the molecular formula C27H19FN4O3 and a molecular weight of 466.47 g/mol. Its IUPAC name is 4-[4-[3-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[3-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid
PubChem CID169204037
Molecular FormulaC27H19FN4O3
Molecular Weight466.47 g/mol
Exact Mass466.14
IUPAC Name4-[4-[3-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid
SMILESCc1c(NC(=O)c2ccc(F)cc2)cccc1-c1ncnc2[nH]c(-c3ccc(C(=O)O)cc3)cc12
InChIInChI=1S/C27H19FN4O3/c1-15-20(3-2-4-22(15)32-26(33)17-9-11-19(28)12-10-17)24-21-13-23(31-25(21)30-14-29-24)16-5-7-18(8-6-16)27(34)35/h2-14H,1H3,(H,32,33)(H,34,35)(H,29,30,31)
InChIKeyPKUQLLNNQGGVBL-UHFFFAOYSA-N
XLogP5.69
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.47
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[6-(4-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]benzamide;methanol
CID 169204110
methyl 4-[4-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-methylbenzoate
CID 90071784
4-[4-[3-[[4-[1-[(2R,6S)-1-[2-(azetidin-3-ylamino)ethyl]-2,6-bis(3-methyl-2-pyridinyl)piperidin-3-yl]-2-methylpropan-2-yl]benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid
CID 169203968
(8Z)-7-methylidene-N-[2-methyl-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3,4,5,6-tetrahydro-2H-thionine-9-carboxamide
CID 90073706
N-[2-(hydroxymethyl)-3-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropyl)benzamide
CID 90008391
N-[3-[6-[4-[[4-(2-aminoethyl)piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;hydrochloride
CID 175772214
2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;hydrochloride
CID 139534496
4-[4-[5-fluoro-2-methyl-3-[[4-(1,1,1-trifluoropropan-2-yl)benzoyl]amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 144507652
N-[3-[6-[4-[4-[2-[(2S,6R)-2,6-bis(3-methyl-2-pyridinyl)piperidin-1-yl]ethyl]piperazine-1-carbonyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]-3-propan-2-ylbenzamide
CID 169204035
9-[2-[4-[4-[5-fluoro-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
CID 139534560
[4-[4-[3-[[4-(dimethylamino)benzoyl]amino]-5-fluoro-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl] N,N-dimethylcarbamate
CID 118305752
N-(2,3-dimethylphenyl)-4-fluorobenzamide
CID 795282

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid?
The IUPAC name of 4-[4-[3-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid (CID 169204037) is 4-[4-[3-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid.
What is the SMILES notation for 4-[4-[3-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid?
The canonical SMILES for 4-[4-[3-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid is Cc1c(NC(=O)c2ccc(F)cc2)cccc1-c1ncnc2[nH]c(-c3ccc(C(=O)O)cc3)cc12.
What is the InChIKey of 4-[4-[3-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid?
The InChIKey is PKUQLLNNQGGVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19FN4O3/c1-15-20(3-2-4-22(15)32-26(33)17-9-11-19(28)12-10-17)24-21-13-23(31-25(21)30-14-29-24)16-5-7-18(8-6-16)27(34)35/h2-14H,1H3,(H,32,33)(H,34,35)(H,29,30,31).
What are the key properties of 4-[4-[3-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid?
4-[4-[3-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid has a molecular weight of 466.47 g/mol, XLogP of 5.69, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[(4-fluorobenzoyl)amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid is sourced from PubChem (CID 169204037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).