N-[5-[[5-chloro-4-[1-(oxetan-3-yl)indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

C30H34ClN7O3 — CID 121280255

About N-[5-[[5-chloro-4-[1-(oxetan-3-yl)indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

N-[5-[[5-chloro-4-[1-(oxetan-3-yl)indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 121280255) has the molecular formula C30H34ClN7O3 and a molecular weight of 576.10 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-[1-(oxetan-3-yl)indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-4-[1-(oxetan-3-yl)indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 121280255
• Molecular Formula: C30H34ClN7O3
• Molecular Weight: 576.10 g/mol
• Exact Mass: 575.24
• IUPAC Name: N-[5-[[5-chloro-4-[1-(oxetan-3-yl)indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cn(C4COC4)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C30H34ClN7O3/c1-6-28(39)33-23-13-24(27(40-5)14-26(23)37(4)12-11-36(2)3)34-30-32-15-22(31)29(35-30)21-16-38(19-17-41-18-19)25-10-8-7-9-20(21)25/h6-10,13-16,19H,1,11-12,17-18H2,2-5H3,(H,33,39)(H,32,34,35)
• InChIKey: RIRTYAAQUXGTMC-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 96.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.10
LogP ≤ 5	5.20
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-chloro-4-[1-(oxetan-3-yl)indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[5-chloro-4-[1-(oxetan-3-yl)indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 121280255) is N-[5-[[5-chloro-4-[1-(oxetan-3-yl)indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[5-chloro-4-[1-(oxetan-3-yl)indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[5-chloro-4-[1-(oxetan-3-yl)indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cn(C4COC4)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[5-[[5-chloro-4-[1-(oxetan-3-yl)indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is RIRTYAAQUXGTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN7O3/c1-6-28(39)33-23-13-24(27(40-5)14-26(23)37(4)12-11-36(2)3)34-30-32-15-22(31)29(35-30)21-16-38(19-17-41-18-19)25-10-8-7-9-20(21)25/h6-10,13-16,19H,1,11-12,17-18H2,2-5H3,(H,33,39)(H,32,34,35).

What are the key properties of N-[5-[[5-chloro-4-[1-(oxetan-3-yl)indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[5-chloro-4-[1-(oxetan-3-yl)indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 576.10 g/mol, XLogP of 5.20, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-chloro-4-[1-(oxetan-3-yl)indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 121280255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).