N-[3-[[6-[(3-dimethylphosphoryl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide

C21H23N6O3P — CID 118129146

IUPACN-[3-[[6-[(3-dimethylphosphoryl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(OC)c(Nc2cc(Nc3ncccc3P(C)(C)=O)ncn2)c1
InChIInChI=1S/C21H23N6O3P/c1-5-20(28)25-14-8-9-16(30-2)15(11-14)26-18-12-19(24-13-23-18)27-21-17(31(3,4)29)7-6-10-22-21/h5-13H,1H2,2-4H3,(H,25,28)(H2,22,23,24,26,27)
InChIKeyXTOXCPRCMDKLGF-UHFFFAOYSA-N
MW438.43 g/mol
LogP3.74
Rot. Bonds8

About N-[3-[[6-[(3-dimethylphosphoryl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[3-[[6-[(3-dimethylphosphoryl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 118129146) has the molecular formula C21H23N6O3P and a molecular weight of 438.43 g/mol. Its IUPAC name is N-[3-[[6-[(3-dimethylphosphoryl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[6-[(3-dimethylphosphoryl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
PubChem CID118129146
Molecular FormulaC21H23N6O3P
Molecular Weight438.43 g/mol
Exact Mass438.16
IUPAC NameN-[3-[[6-[(3-dimethylphosphoryl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(OC)c(Nc2cc(Nc3ncccc3P(C)(C)=O)ncn2)c1
InChIInChI=1S/C21H23N6O3P/c1-5-20(28)25-14-8-9-16(30-2)15(11-14)26-18-12-19(24-13-23-18)27-21-17(31(3,4)29)7-6-10-22-21/h5-13H,1H2,2-4H3,(H,25,28)(H2,22,23,24,26,27)
InChIKeyXTOXCPRCMDKLGF-UHFFFAOYSA-N
XLogP3.74
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze N-[3-[[6-[(3-dimethylphosphoryl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide 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

N-[3-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 71471355
4-N-(3-dimethylphosphoryl-2-pyridinyl)-6-N-(2,6-dimethylpyrimidin-4-yl)pyrimidine-4,6-diamine
CID 168859231
N-[4-methoxy-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 118913171
N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide
CID 70977785
2-(5-benzamido-2-methoxyanilino)pyridine-3-carboxylic acid
CID 178064937
N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]pent-2-enamide
CID 123398439
1-[2-(5-chloro-2-methoxyanilino)-3-pyridinyl]prop-2-en-1-one
CID 178064932
N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-(oxetan-3-yloxy)phenyl]prop-2-enamide
CID 90066263
2-N-(5-amino-2-methoxyphenyl)-5-chloro-4-N-naphthalen-2-ylpyrimidine-2,4-diamine;N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;prop-2-enoyl chloride
CID 160606190
6-(5-chloro-2-methoxyanilino)-N-(4-chlorophenyl)pyrimidine-4-carboxamide
CID 109358267
N-(2-methoxyphenyl)-4-(prop-2-enoylamino)benzamide
CID 166403508
N-(3,4-diethoxyphenyl)prop-2-enamide
CID 43616319

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-[(3-dimethylphosphoryl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[[6-[(3-dimethylphosphoryl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 118129146) is N-[3-[[6-[(3-dimethylphosphoryl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[6-[(3-dimethylphosphoryl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[6-[(3-dimethylphosphoryl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(OC)c(Nc2cc(Nc3ncccc3P(C)(C)=O)ncn2)c1.
What is the InChIKey of N-[3-[[6-[(3-dimethylphosphoryl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is XTOXCPRCMDKLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N6O3P/c1-5-20(28)25-14-8-9-16(30-2)15(11-14)26-18-12-19(24-13-23-18)27-21-17(31(3,4)29)7-6-10-22-21/h5-13H,1H2,2-4H3,(H,25,28)(H2,22,23,24,26,27).
What are the key properties of N-[3-[[6-[(3-dimethylphosphoryl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?
N-[3-[[6-[(3-dimethylphosphoryl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 438.43 g/mol, XLogP of 3.74, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-[(3-dimethylphosphoryl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 118129146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).