N-[5-[[4-(7-cyano-3-methyl-1H-indol-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[methyl(propyl)amino]phenyl]prop-2-enamide

C28H29N7O2 — CID 137399351

About N-[5-[[4-(7-cyano-3-methyl-1H-indol-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[methyl(propyl)amino]phenyl]prop-2-enamide

N-[5-[[4-(7-cyano-3-methyl-1H-indol-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[methyl(propyl)amino]phenyl]prop-2-enamide (PubChem CID 137399351) has the molecular formula C28H29N7O2 and a molecular weight of 495.59 g/mol. Its IUPAC name is N-[5-[[4-(7-cyano-3-methyl-1H-indol-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[methyl(propyl)amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-(7-cyano-3-methyl-1H-indol-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[methyl(propyl)amino]phenyl]prop-2-enamide
• PubChem CID: 137399351
• Molecular Formula: C28H29N7O2
• Molecular Weight: 495.59 g/mol
• Exact Mass: 495.24
• IUPAC Name: N-[5-[[4-(7-cyano-3-methyl-1H-indol-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[methyl(propyl)amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cc(C#N)c4[nH]cc(C)c4c3)n2)c(OC)cc1N(C)CCC
• InChI: InChI=1S/C28H29N7O2/c1-6-10-35(4)24-14-25(37-5)23(13-22(24)32-26(36)7-2)34-28-30-9-8-21(33-28)18-11-19(15-29)27-20(12-18)17(3)16-31-27/h7-9,11-14,16,31H,2,6,10H2,1,3-5H3,(H,32,36)(H,30,33,34)
• InChIKey: YTKHTDAFQQKPHX-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 118.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.59
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(7-cyano-3-methyl-1H-indol-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[methyl(propyl)amino]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-(7-cyano-3-methyl-1H-indol-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[methyl(propyl)amino]phenyl]prop-2-enamide (CID 137399351) is N-[5-[[4-(7-cyano-3-methyl-1H-indol-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[methyl(propyl)amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-(7-cyano-3-methyl-1H-indol-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[methyl(propyl)amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-(7-cyano-3-methyl-1H-indol-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[methyl(propyl)amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cc(C#N)c4[nH]cc(C)c4c3)n2)c(OC)cc1N(C)CCC.

What is the InChIKey of N-[5-[[4-(7-cyano-3-methyl-1H-indol-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[methyl(propyl)amino]phenyl]prop-2-enamide?

The InChIKey is YTKHTDAFQQKPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O2/c1-6-10-35(4)24-14-25(37-5)23(13-22(24)32-26(36)7-2)34-28-30-9-8-21(33-28)18-11-19(15-29)27-20(12-18)17(3)16-31-27/h7-9,11-14,16,31H,2,6,10H2,1,3-5H3,(H,32,36)(H,30,33,34).

What are the key properties of N-[5-[[4-(7-cyano-3-methyl-1H-indol-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[methyl(propyl)amino]phenyl]prop-2-enamide?

N-[5-[[4-(7-cyano-3-methyl-1H-indol-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[methyl(propyl)amino]phenyl]prop-2-enamide has a molecular weight of 495.59 g/mol, XLogP of 5.53, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-(7-cyano-3-methyl-1H-indol-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[methyl(propyl)amino]phenyl]prop-2-enamide is sourced from PubChem (CID 137399351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).