N-[5-[[5-cyano-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[3-(dimethylamino)azetidin-1-yl]-4-methoxyphenyl]prop-2-enamide

C31H32N8O2 — CID 155324183

About N-[5-[[5-cyano-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[3-(dimethylamino)azetidin-1-yl]-4-methoxyphenyl]prop-2-enamide

N-[5-[[5-cyano-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[3-(dimethylamino)azetidin-1-yl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 155324183) has the molecular formula C31H32N8O2 and a molecular weight of 548.65 g/mol. Its IUPAC name is N-[5-[[5-cyano-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[3-(dimethylamino)azetidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[5-cyano-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[3-(dimethylamino)azetidin-1-yl]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 155324183
• Molecular Formula: C31H32N8O2
• Molecular Weight: 548.65 g/mol
• Exact Mass: 548.26
• IUPAC Name: N-[5-[[5-cyano-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[3-(dimethylamino)azetidin-1-yl]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(C#N)c(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N1CC(N(C)C)C1
• InChI: InChI=1S/C31H32N8O2/c1-5-29(40)34-24-12-25(28(41-4)13-27(24)38-16-21(17-38)37(2)3)35-31-33-15-19(14-32)30(36-31)23-18-39(20-10-11-20)26-9-7-6-8-22(23)26/h5-9,12-13,15,18,20-21H,1,10-11,16-17H2,2-4H3,(H,34,40)(H,33,35,36)
• InChIKey: KALONTBWJHZIQP-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 111.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.65
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-cyano-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[3-(dimethylamino)azetidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[5-cyano-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[3-(dimethylamino)azetidin-1-yl]-4-methoxyphenyl]prop-2-enamide (CID 155324183) is N-[5-[[5-cyano-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[3-(dimethylamino)azetidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[5-cyano-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[3-(dimethylamino)azetidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[5-cyano-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[3-(dimethylamino)azetidin-1-yl]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(C#N)c(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N1CC(N(C)C)C1.

What is the InChIKey of N-[5-[[5-cyano-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[3-(dimethylamino)azetidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is KALONTBWJHZIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N8O2/c1-5-29(40)34-24-12-25(28(41-4)13-27(24)38-16-21(17-38)37(2)3)35-31-33-15-19(14-32)30(36-31)23-18-39(20-10-11-20)26-9-7-6-8-22(23)26/h5-9,12-13,15,18,20-21H,1,10-11,16-17H2,2-4H3,(H,34,40)(H,33,35,36).

What are the key properties of N-[5-[[5-cyano-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[3-(dimethylamino)azetidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[5-cyano-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[3-(dimethylamino)azetidin-1-yl]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 548.65 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-cyano-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[3-(dimethylamino)azetidin-1-yl]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 155324183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).