N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[2-[methoxymethyl(methyl)amino]ethoxy]phenyl]prop-2-enamide

C27H34ClN6O5P — CID 118147709

IUPACN-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[2-[methoxymethyl(methyl)amino]ethoxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1OCCN(C)COC
InChIInChI=1S/C27H34ClN6O5P/c1-7-25(35)30-21-14-20(22(38-4)15-23(21)39-13-12-34(2)17-37-3)32-27-29-16-18(28)26(33-27)31-19-10-8-9-11-24(19)40(5,6)36/h7-11,14-16H,1,12-13,17H2,2-6H3,(H,30,35)(H2,29,31,32,33)
InChIKeyQBZZBDBJSSGWGT-UHFFFAOYSA-N
MW589.03 g/mol
LogP4.91
Rot. Bonds14

About N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[2-[methoxymethyl(methyl)amino]ethoxy]phenyl]prop-2-enamide

N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[2-[methoxymethyl(methyl)amino]ethoxy]phenyl]prop-2-enamide (PubChem CID 118147709) has the molecular formula C27H34ClN6O5P and a molecular weight of 589.03 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[2-[methoxymethyl(methyl)amino]ethoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[2-[methoxymethyl(methyl)amino]ethoxy]phenyl]prop-2-enamide
PubChem CID118147709
Molecular FormulaC27H34ClN6O5P
Molecular Weight589.03 g/mol
Exact Mass588.20
IUPAC NameN-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[2-[methoxymethyl(methyl)amino]ethoxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1OCCN(C)COC
InChIInChI=1S/C27H34ClN6O5P/c1-7-25(35)30-21-14-20(22(38-4)15-23(21)39-13-12-34(2)17-37-3)32-27-29-16-18(28)26(33-27)31-19-10-8-9-11-24(19)40(5,6)36/h7-11,14-16H,1,12-13,17H2,2-6H3,(H,30,35)(H2,29,31,32,33)
InChIKeyQBZZBDBJSSGWGT-UHFFFAOYSA-N
XLogP4.91
TPSA126.94 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.03
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[2-[methoxymethyl(methyl)amino]ethoxy]phenyl]prop-2-enamide?
The IUPAC name of 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) is N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[2-[methoxymethyl(methyl)amino]ethoxy]phenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[2-[methoxymethyl(methyl)amino]ethoxy]phenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[2-[methoxymethyl(methyl)amino]ethoxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1OCCN(C)COC.
What is the InChIKey of N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[2-[methoxymethyl(methyl)amino]ethoxy]phenyl]prop-2-enamide?
The InChIKey is QBZZBDBJSSGWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN6O5P/c1-7-25(35)30-21-14-20(22(38-4)15-23(21)39-13-12-34(2)17-37-3)32-27-29-16-18(28)26(33-27)31-19-10-8-9-11-24(19)40(5,6)36/h7-11,14-16H,1,12-13,17H2,2-6H3,(H,30,35)(H2,29,31,32,33).
What are the key properties of N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[2-[methoxymethyl(methyl)amino]ethoxy]phenyl]prop-2-enamide?
N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[2-[methoxymethyl(methyl)amino]ethoxy]phenyl]prop-2-enamide has a molecular weight of 589.03 g/mol, XLogP of 4.91, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[2-[methoxymethyl(methyl)amino]ethoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 118147709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).