N-[5-[[5-cyano-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methyl-2-pentan-3-yloxyphenyl]prop-2-enamide

C28H33N6O3P — CID 122498916

IUPACN-[5-[[5-cyano-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methyl-2-pentan-3-yloxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(C#N)c(Nc3ccccc3P(C)(C)=O)n2)c(C)cc1OC(CC)CC
InChIInChI=1S/C28H33N6O3P/c1-7-20(8-2)37-24-14-18(4)22(15-23(24)31-26(35)9-3)33-28-30-17-19(16-29)27(34-28)32-21-12-10-11-13-25(21)38(5,6)36/h9-15,17,20H,3,7-8H2,1-2,4-6H3,(H,31,35)(H2,30,32,33,34)
InChIKeyIZUIPVPNJNAGIE-UHFFFAOYSA-N
MW532.59 g/mol
LogP6.08
Rot. Bonds11

About N-[5-[[5-cyano-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methyl-2-pentan-3-yloxyphenyl]prop-2-enamide

N-[5-[[5-cyano-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methyl-2-pentan-3-yloxyphenyl]prop-2-enamide (PubChem CID 122498916) has the molecular formula C28H33N6O3P and a molecular weight of 532.59 g/mol. Its IUPAC name is N-[5-[[5-cyano-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methyl-2-pentan-3-yloxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[5-cyano-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methyl-2-pentan-3-yloxyphenyl]prop-2-enamide
PubChem CID122498916
Molecular FormulaC28H33N6O3P
Molecular Weight532.59 g/mol
Exact Mass532.24
IUPAC NameN-[5-[[5-cyano-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methyl-2-pentan-3-yloxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(C#N)c(Nc3ccccc3P(C)(C)=O)n2)c(C)cc1OC(CC)CC
InChIInChI=1S/C28H33N6O3P/c1-7-20(8-2)37-24-14-18(4)22(15-23(24)31-26(35)9-3)33-28-30-17-19(16-29)27(34-28)32-21-12-10-11-13-25(21)38(5,6)36/h9-15,17,20H,3,7-8H2,1-2,4-6H3,(H,31,35)(H2,30,32,33,34)
InChIKeyIZUIPVPNJNAGIE-UHFFFAOYSA-N
XLogP6.08
TPSA129.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.59
LogP ≤ 56.08
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'}

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Related Compounds

N-[2-(2-aminoethyl)-5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 89182819
N-[2-[[5-cyano-4-(4-cyano-2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 156562115
N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[2-[methoxymethyl(methyl)amino]ethoxy]phenyl]prop-2-enamide
CID 118147709
N-[5-[[4-(2-dimethylphosphorylanilino)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]prop-2-enamide
CID 154638111
N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[3-[2-methoxyethyl(methyl)amino]prop-1-ynyl]phenyl]prop-2-enamide
CID 118129145
N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[3-(dimethylamino)propyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 89156464
N-[[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]methyl]prop-2-enamide
CID 89261735
[2-[[5-chloro-2-[4-[1-(diethylamino)-3-methoxypropan-2-yl]oxy-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxy-dimethylphosphanium
CID 71470643
4-[[5-cyano-2-[4-(4-ethylpiperazin-1-yl)-2-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide
CID 146281679
N-[5-[[5-cyano-4-(1-methylindazol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide
CID 130398645
2-chloro-N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methylphenyl]acetamide
CID 118128995
N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-(oxetan-3-yloxy)phenyl]prop-2-enamide
CID 90066263

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-cyano-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methyl-2-pentan-3-yloxyphenyl]prop-2-enamide?
The IUPAC name of N-[5-[[5-cyano-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methyl-2-pentan-3-yloxyphenyl]prop-2-enamide (CID 122498916) is N-[5-[[5-cyano-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methyl-2-pentan-3-yloxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[5-cyano-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methyl-2-pentan-3-yloxyphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[5-cyano-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methyl-2-pentan-3-yloxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(C#N)c(Nc3ccccc3P(C)(C)=O)n2)c(C)cc1OC(CC)CC.
What is the InChIKey of N-[5-[[5-cyano-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methyl-2-pentan-3-yloxyphenyl]prop-2-enamide?
The InChIKey is IZUIPVPNJNAGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N6O3P/c1-7-20(8-2)37-24-14-18(4)22(15-23(24)31-26(35)9-3)33-28-30-17-19(16-29)27(34-28)32-21-12-10-11-13-25(21)38(5,6)36/h9-15,17,20H,3,7-8H2,1-2,4-6H3,(H,31,35)(H2,30,32,33,34).
What are the key properties of N-[5-[[5-cyano-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methyl-2-pentan-3-yloxyphenyl]prop-2-enamide?
N-[5-[[5-cyano-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methyl-2-pentan-3-yloxyphenyl]prop-2-enamide has a molecular weight of 532.59 g/mol, XLogP of 6.08, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-cyano-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methyl-2-pentan-3-yloxyphenyl]prop-2-enamide is sourced from PubChem (CID 122498916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).