N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;phosphane

C27H39N8O4PS — CID 155414970

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;phosphane

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;phosphane (PubChem CID 155414970) has the molecular formula C27H39N8O4PS and a molecular weight of 602.70 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;phosphane.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;phosphane
• PubChem CID: 155414970
• Molecular Formula: C27H39N8O4PS
• Molecular Weight: 602.70 g/mol
• Exact Mass: 602.26
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;phosphane
• SMILES: C=CC(=O)Nc1cc(Nc2cc(Nc3ccccc3N(C)S(C)(=O)=O)ncn2)c(OC)cc1N(C)CCN(C)C.P
• InChI: InChI=1S/C27H36N8O4S.H3P/c1-8-27(36)32-20-15-21(24(39-6)16-23(20)34(4)14-13-33(2)3)31-26-17-25(28-18-29-26)30-19-11-9-10-12-22(19)35(5)40(7,37)38;/h8-12,15-18H,1,13-14H2,2-7H3,(H,32,36)(H2,28,29,30,31);1H3
• InChIKey: OIVDSBMPRKPUSY-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 132.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.70
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;phosphane?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;phosphane (CID 155414970) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;phosphane.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;phosphane?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;phosphane is C=CC(=O)Nc1cc(Nc2cc(Nc3ccccc3N(C)S(C)(=O)=O)ncn2)c(OC)cc1N(C)CCN(C)C.P.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;phosphane?

The InChIKey is OIVDSBMPRKPUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O4S.H3P/c1-8-27(36)32-20-15-21(24(39-6)16-23(20)34(4)14-13-33(2)3)31-26-17-25(28-18-29-26)30-19-11-9-10-12-22(19)35(5)40(7,37)38;/h8-12,15-18H,1,13-14H2,2-7H3,(H,32,36)(H2,28,29,30,31);1H3.

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;phosphane?

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;phosphane has a molecular weight of 602.70 g/mol, XLogP of 3.55, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;phosphane is sourced from PubChem (CID 155414970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).