4-[[7-[3-(cyclopropylsulfonylamino)-4-fluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide

C28H30FN7O3S — CID 153465803

IUPAC4-[[7-[3-(cyclopropylsulfonylamino)-4-fluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(NC(=O)c2ccc(Nc3ncc4ccn(-c5ccc(F)c(NS(=O)(=O)C6CC6)c5)c4n3)cc2)CC1
InChIInChI=1S/C28H30FN7O3S/c1-35-13-11-21(12-14-35)31-27(37)18-2-4-20(5-3-18)32-28-30-17-19-10-15-36(26(19)33-28)22-6-9-24(29)25(16-22)34-40(38,39)23-7-8-23/h2-6,9-10,15-17,21,23,34H,7-8,11-14H2,1H3,(H,31,37)(H,30,32,33)
InChIKeyKMUZZHHKJSMBOS-UHFFFAOYSA-N
MW563.66 g/mol
LogP4.03
Rot. Bonds8

About 4-[[7-[3-(cyclopropylsulfonylamino)-4-fluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide

4-[[7-[3-(cyclopropylsulfonylamino)-4-fluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 153465803) has the molecular formula C28H30FN7O3S and a molecular weight of 563.66 g/mol. Its IUPAC name is 4-[[7-[3-(cyclopropylsulfonylamino)-4-fluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[7-[3-(cyclopropylsulfonylamino)-4-fluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID153465803
Molecular FormulaC28H30FN7O3S
Molecular Weight563.66 g/mol
Exact Mass563.21
IUPAC Name4-[[7-[3-(cyclopropylsulfonylamino)-4-fluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(NC(=O)c2ccc(Nc3ncc4ccn(-c5ccc(F)c(NS(=O)(=O)C6CC6)c5)c4n3)cc2)CC1
InChIInChI=1S/C28H30FN7O3S/c1-35-13-11-21(12-14-35)31-27(37)18-2-4-20(5-3-18)32-28-30-17-19-10-15-36(26(19)33-28)22-6-9-24(29)25(16-22)34-40(38,39)23-7-8-23/h2-6,9-10,15-17,21,23,34H,7-8,11-14H2,1H3,(H,31,37)(H,30,32,33)
InChIKeyKMUZZHHKJSMBOS-UHFFFAOYSA-N
XLogP4.03
TPSA121.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.66
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-methyl-5-[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]cyclopropanesulfonamide
CID 153465927
N-(1-methylpiperidin-4-yl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide
CID 11191555
1-[4-[[7-[3-(tert-butylsulfonylamino)-4-fluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidine-4-carboxylic acid
CID 153465768
4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 11518075
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide
CID 153465858
4-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-5-fluoropyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 78324431
N-[5-chloro-2-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide
CID 140802738
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]prop-2-enamide
CID 122475454
4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 67100254
4-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 118734735
4-[[5-amino-4-(propan-2-ylamino)pyrimidin-2-yl]amino]-3-fluoro-N-(1-methylpiperidin-4-yl)benzamide
CID 70648280
4-[(9-cyclopentyl-7,7-difluoro-6-oxo-5,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 58015148

Frequently Asked Questions

What is the IUPAC name of 4-[[7-[3-(cyclopropylsulfonylamino)-4-fluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[7-[3-(cyclopropylsulfonylamino)-4-fluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (CID 153465803) is 4-[[7-[3-(cyclopropylsulfonylamino)-4-fluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[7-[3-(cyclopropylsulfonylamino)-4-fluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[7-[3-(cyclopropylsulfonylamino)-4-fluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is CN1CCC(NC(=O)c2ccc(Nc3ncc4ccn(-c5ccc(F)c(NS(=O)(=O)C6CC6)c5)c4n3)cc2)CC1.
What is the InChIKey of 4-[[7-[3-(cyclopropylsulfonylamino)-4-fluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is KMUZZHHKJSMBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O3S/c1-35-13-11-21(12-14-35)31-27(37)18-2-4-20(5-3-18)32-28-30-17-19-10-15-36(26(19)33-28)22-6-9-24(29)25(16-22)34-40(38,39)23-7-8-23/h2-6,9-10,15-17,21,23,34H,7-8,11-14H2,1H3,(H,31,37)(H,30,32,33).
What are the key properties of 4-[[7-[3-(cyclopropylsulfonylamino)-4-fluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
4-[[7-[3-(cyclopropylsulfonylamino)-4-fluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 563.66 g/mol, XLogP of 4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[3-(cyclopropylsulfonylamino)-4-fluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 153465803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).