4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluoro-N-piperidin-4-ylbenzamide

C26H29FN7O2P — CID 155538008

IUPAC4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluoro-N-piperidin-4-ylbenzamide
SMILESCP(C)(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)NC3CCNCC3)c(F)c2)nc2[nH]ccc12
InChIInChI=1S/C26H29FN7O2P/c1-37(2,36)22-6-4-3-5-21(22)32-24-19-11-14-29-23(19)33-26(34-24)31-17-7-8-18(20(27)15-17)25(35)30-16-9-12-28-13-10-16/h3-8,11,14-16,28H,9-10,12-13H2,1-2H3,(H,30,35)(H3,29,31,32,33,34)
InChIKeyVVHYXEBATZCQFY-UHFFFAOYSA-N
MW521.54 g/mol
LogP4.31
Rot. Bonds7

About 4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluoro-N-piperidin-4-ylbenzamide

4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluoro-N-piperidin-4-ylbenzamide (PubChem CID 155538008) has the molecular formula C26H29FN7O2P and a molecular weight of 521.54 g/mol. Its IUPAC name is 4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluoro-N-piperidin-4-ylbenzamide.

Molecular Properties

Compound Name4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluoro-N-piperidin-4-ylbenzamide
PubChem CID155538008
Molecular FormulaC26H29FN7O2P
Molecular Weight521.54 g/mol
Exact Mass521.21
IUPAC Name4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluoro-N-piperidin-4-ylbenzamide
SMILESCP(C)(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)NC3CCNCC3)c(F)c2)nc2[nH]ccc12
InChIInChI=1S/C26H29FN7O2P/c1-37(2,36)22-6-4-3-5-21(22)32-24-19-11-14-29-23(19)33-26(34-24)31-17-7-8-18(20(27)15-17)25(35)30-16-9-12-28-13-10-16/h3-8,11,14-16,28H,9-10,12-13H2,1-2H3,(H,30,35)(H3,29,31,32,33,34)
InChIKeyVVHYXEBATZCQFY-UHFFFAOYSA-N
XLogP4.31
TPSA123.83 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.54
LogP ≤ 54.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluoro-N-piperidin-4-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-N-[(4aR)-3-(1-ethylpiperidin-4-yl)-10-fluoro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-4-N-(2-dimethylphosphorylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 164550567
2-fluoro-N-methyl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 71201107
4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-[2-methoxyethyl(methyl)amino]piperidin-1-yl]-3-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 149277371
1-[[[1-[4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-propan-2-yloxyphenyl]piperidin-4-yl]-methylamino]methyl]cyclopentan-1-ol
CID 149277357
2-(1H-indazol-5-ylamino)-N-piperidin-4-ylbenzamide
CID 22933442
2-fluoro-4-methyl-N-piperidin-4-ylbenzamide;hydrochloride
CID 119389290
4-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 155524460
2-(4-methoxyanilino)-N-piperidin-4-ylbenzamide
CID 119386646
4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 155141687
4-(3,4-dimethylphenyl)-2-fluoro-N-piperidin-4-ylbenzamide
CID 119388030
2-N-(3-fluorophenyl)-4-N-[(3S)-piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 155665983
N-[5-[[4-(2-dimethylphosphorylanilino)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]prop-2-enamide
CID 154638111

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluoro-N-piperidin-4-ylbenzamide?
The IUPAC name of 4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluoro-N-piperidin-4-ylbenzamide (CID 155538008) is 4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluoro-N-piperidin-4-ylbenzamide.
What is the SMILES notation for 4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluoro-N-piperidin-4-ylbenzamide?
The canonical SMILES for 4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluoro-N-piperidin-4-ylbenzamide is CP(C)(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)NC3CCNCC3)c(F)c2)nc2[nH]ccc12.
What is the InChIKey of 4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluoro-N-piperidin-4-ylbenzamide?
The InChIKey is VVHYXEBATZCQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN7O2P/c1-37(2,36)22-6-4-3-5-21(22)32-24-19-11-14-29-23(19)33-26(34-24)31-17-7-8-18(20(27)15-17)25(35)30-16-9-12-28-13-10-16/h3-8,11,14-16,28H,9-10,12-13H2,1-2H3,(H,30,35)(H3,29,31,32,33,34).
What are the key properties of 4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluoro-N-piperidin-4-ylbenzamide?
4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluoro-N-piperidin-4-ylbenzamide has a molecular weight of 521.54 g/mol, XLogP of 4.31, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluoro-N-piperidin-4-ylbenzamide is sourced from PubChem (CID 155538008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).