N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[methyl(2-methylsulfanylethyl)amino]phenyl]prop-2-enamide

C29H32N6O2S — CID 162676308

About N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[methyl(2-methylsulfanylethyl)amino]phenyl]prop-2-enamide

N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[methyl(2-methylsulfanylethyl)amino]phenyl]prop-2-enamide (PubChem CID 162676308) has the molecular formula C29H32N6O2S and a molecular weight of 528.68 g/mol. Its IUPAC name is N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[methyl(2-methylsulfanylethyl)amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[methyl(2-methylsulfanylethyl)amino]phenyl]prop-2-enamide
• PubChem CID: 162676308
• Molecular Formula: C29H32N6O2S
• Molecular Weight: 528.68 g/mol
• Exact Mass: 528.23
• IUPAC Name: N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[methyl(2-methylsulfanylethyl)amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N(C)CCSC
• InChI: InChI=1S/C29H32N6O2S/c1-5-28(36)31-23-16-24(27(37-3)17-26(23)34(2)14-15-38-4)33-29-30-13-12-22(32-29)21-18-35(19-10-11-19)25-9-7-6-8-20(21)25/h5-9,12-13,16-19H,1,10-11,14-15H2,2-4H3,(H,31,36)(H,30,32,33)
• InChIKey: OZOUACMZTRKIJD-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.68
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[methyl(2-methylsulfanylethyl)amino]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[methyl(2-methylsulfanylethyl)amino]phenyl]prop-2-enamide (CID 162676308) is N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[methyl(2-methylsulfanylethyl)amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[methyl(2-methylsulfanylethyl)amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[methyl(2-methylsulfanylethyl)amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N(C)CCSC.

What is the InChIKey of N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[methyl(2-methylsulfanylethyl)amino]phenyl]prop-2-enamide?

The InChIKey is OZOUACMZTRKIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O2S/c1-5-28(36)31-23-16-24(27(37-3)17-26(23)34(2)14-15-38-4)33-29-30-13-12-22(32-29)21-18-35(19-10-11-19)25-9-7-6-8-20(21)25/h5-9,12-13,16-19H,1,10-11,14-15H2,2-4H3,(H,31,36)(H,30,32,33).

What are the key properties of N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[methyl(2-methylsulfanylethyl)amino]phenyl]prop-2-enamide?

N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[methyl(2-methylsulfanylethyl)amino]phenyl]prop-2-enamide has a molecular weight of 528.68 g/mol, XLogP of 6.11, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[methyl(2-methylsulfanylethyl)amino]phenyl]prop-2-enamide is sourced from PubChem (CID 162676308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).