[4-[4-(2-dimethylphosphanylanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;formic acid

C28H32N5O3P — CID 164564186

IUPAC[4-[4-(2-dimethylphosphanylanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;formic acid
SMILESCN1CCN(C(=O)c2ccc(-c3cc4c(Nc5ccccc5P(C)C)ccnc4[nH]3)cc2)CC1.O=CO
InChIInChI=1S/C27H30N5OP.CH2O2/c1-31-14-16-32(17-15-31)27(33)20-10-8-19(9-11-20)24-18-21-22(12-13-28-26(21)30-24)29-23-6-4-5-7-25(23)34(2)3;2-1-3/h4-13,18H,14-17H2,1-3H3,(H2,28,29,30);1H,(H,2,3)
InChIKeyXZUPKAMATIXPDR-UHFFFAOYSA-N
MW517.57 g/mol
LogP4.43
Rot. Bonds5

About [4-[4-(2-dimethylphosphanylanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;formic acid

[4-[4-(2-dimethylphosphanylanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;formic acid (PubChem CID 164564186) has the molecular formula C28H32N5O3P and a molecular weight of 517.57 g/mol. Its IUPAC name is [4-[4-(2-dimethylphosphanylanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;formic acid.

Molecular Properties

Compound Name[4-[4-(2-dimethylphosphanylanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;formic acid
PubChem CID164564186
Molecular FormulaC28H32N5O3P
Molecular Weight517.57 g/mol
Exact Mass517.22
IUPAC Name[4-[4-(2-dimethylphosphanylanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;formic acid
SMILESCN1CCN(C(=O)c2ccc(-c3cc4c(Nc5ccccc5P(C)C)ccnc4[nH]3)cc2)CC1.O=CO
InChIInChI=1S/C27H30N5OP.CH2O2/c1-31-14-16-32(17-15-31)27(33)20-10-8-19(9-11-20)24-18-21-22(12-13-28-26(21)30-24)29-23-6-4-5-7-25(23)34(2)3;2-1-3/h4-13,18H,14-17H2,1-3H3,(H2,28,29,30);1H,(H,2,3)
InChIKeyXZUPKAMATIXPDR-UHFFFAOYSA-N
XLogP4.43
TPSA101.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.57
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-anilinopyrimidin-2-yl)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117085240
N-(2-dimethylphosphorylphenyl)-2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 169006432
[4-[[2-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]phenyl]-phenylmethanone
CID 164589332
acetaldehyde;1-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-phenylurea
CID 142946245
acetic acid;N'-[4-[4-(2-dimethylphosphanylanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-methoxyphenyl]-N,N,N'-trimethylethane-1,2-diamine
CID 164564238
N-(2-dicyclopropylphosphoryl-3-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 164564172
2-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-N-(2-dimethylphosphanyl-3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 164564195
[4-(4-methylanilino)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 58968593
formic acid;5-methyl-3-[2-(4-methylpiperazine-1-carbonyl)pyrimidin-5-yl]-2H-isoquinolin-1-one
CID 159554200
[2-(2-ethylanilino)pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 109253729
[4-[[6-(2-methylphenyl)-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 71096171
N-[4-(4-methylpiperazine-1-carbonyl)phenyl]formamide
CID 58761975

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-dimethylphosphanylanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;formic acid?
The IUPAC name of [4-[4-(2-dimethylphosphanylanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;formic acid (CID 164564186) is [4-[4-(2-dimethylphosphanylanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;formic acid.
What is the SMILES notation for [4-[4-(2-dimethylphosphanylanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;formic acid?
The canonical SMILES for [4-[4-(2-dimethylphosphanylanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;formic acid is CN1CCN(C(=O)c2ccc(-c3cc4c(Nc5ccccc5P(C)C)ccnc4[nH]3)cc2)CC1.O=CO.
What is the InChIKey of [4-[4-(2-dimethylphosphanylanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;formic acid?
The InChIKey is XZUPKAMATIXPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N5OP.CH2O2/c1-31-14-16-32(17-15-31)27(33)20-10-8-19(9-11-20)24-18-21-22(12-13-28-26(21)30-24)29-23-6-4-5-7-25(23)34(2)3;2-1-3/h4-13,18H,14-17H2,1-3H3,(H2,28,29,30);1H,(H,2,3).
What are the key properties of [4-[4-(2-dimethylphosphanylanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;formic acid?
[4-[4-(2-dimethylphosphanylanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;formic acid has a molecular weight of 517.57 g/mol, XLogP of 4.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-dimethylphosphanylanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;formic acid is sourced from PubChem (CID 164564186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).