N-[5-[[5-chloro-4-(1-methyl-6-morpholin-4-ylindol-3-yl)pyrimidin-2-yl]amino]-2-fluoro-4-methoxyphenyl]prop-2-enamide;ethane;prop-1-ene

C32H38ClFN6O3 — CID 145022864

About N-[5-[[5-chloro-4-(1-methyl-6-morpholin-4-ylindol-3-yl)pyrimidin-2-yl]amino]-2-fluoro-4-methoxyphenyl]prop-2-enamide;ethane;prop-1-ene

N-[5-[[5-chloro-4-(1-methyl-6-morpholin-4-ylindol-3-yl)pyrimidin-2-yl]amino]-2-fluoro-4-methoxyphenyl]prop-2-enamide;ethane;prop-1-ene (PubChem CID 145022864) has the molecular formula C32H38ClFN6O3 and a molecular weight of 609.15 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-(1-methyl-6-morpholin-4-ylindol-3-yl)pyrimidin-2-yl]amino]-2-fluoro-4-methoxyphenyl]prop-2-enamide;ethane;prop-1-ene.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-4-(1-methyl-6-morpholin-4-ylindol-3-yl)pyrimidin-2-yl]amino]-2-fluoro-4-methoxyphenyl]prop-2-enamide;ethane;prop-1-ene
• PubChem CID: 145022864
• Molecular Formula: C32H38ClFN6O3
• Molecular Weight: 609.15 g/mol
• Exact Mass: 608.27
• IUPAC Name: N-[5-[[5-chloro-4-(1-methyl-6-morpholin-4-ylindol-3-yl)pyrimidin-2-yl]amino]-2-fluoro-4-methoxyphenyl]prop-2-enamide;ethane;prop-1-ene
• SMILES: C=CC.C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cn(C)c4cc(N5CCOCC5)ccc34)n2)c(OC)cc1F.CC
• InChI: InChI=1S/C27H26ClFN6O3.C3H6.C2H6/c1-4-25(36)31-21-13-22(24(37-3)12-20(21)29)32-27-30-14-19(28)26(33-27)18-15-34(2)23-11-16(5-6-17(18)23)35-7-9-38-10-8-35;1-3-2;1-2/h4-6,11-15H,1,7-10H2,2-3H3,(H,31,36)(H,30,32,33);3H,1H2,2H3;1-2H3
• InChIKey: AGWVFHUGIXOMBI-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 93.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.15
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-chloro-4-(1-methyl-6-morpholin-4-ylindol-3-yl)pyrimidin-2-yl]amino]-2-fluoro-4-methoxyphenyl]prop-2-enamide;ethane;prop-1-ene?

The IUPAC name of N-[5-[[5-chloro-4-(1-methyl-6-morpholin-4-ylindol-3-yl)pyrimidin-2-yl]amino]-2-fluoro-4-methoxyphenyl]prop-2-enamide;ethane;prop-1-ene (CID 145022864) is N-[5-[[5-chloro-4-(1-methyl-6-morpholin-4-ylindol-3-yl)pyrimidin-2-yl]amino]-2-fluoro-4-methoxyphenyl]prop-2-enamide;ethane;prop-1-ene.

What is the SMILES notation for N-[5-[[5-chloro-4-(1-methyl-6-morpholin-4-ylindol-3-yl)pyrimidin-2-yl]amino]-2-fluoro-4-methoxyphenyl]prop-2-enamide;ethane;prop-1-ene?

The canonical SMILES for N-[5-[[5-chloro-4-(1-methyl-6-morpholin-4-ylindol-3-yl)pyrimidin-2-yl]amino]-2-fluoro-4-methoxyphenyl]prop-2-enamide;ethane;prop-1-ene is C=CC.C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cn(C)c4cc(N5CCOCC5)ccc34)n2)c(OC)cc1F.CC.

What is the InChIKey of N-[5-[[5-chloro-4-(1-methyl-6-morpholin-4-ylindol-3-yl)pyrimidin-2-yl]amino]-2-fluoro-4-methoxyphenyl]prop-2-enamide;ethane;prop-1-ene?

The InChIKey is AGWVFHUGIXOMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN6O3.C3H6.C2H6/c1-4-25(36)31-21-13-22(24(37-3)12-20(21)29)32-27-30-14-19(28)26(33-27)18-15-34(2)23-11-16(5-6-17(18)23)35-7-9-38-10-8-35;1-3-2;1-2/h4-6,11-15H,1,7-10H2,2-3H3,(H,31,36)(H,30,32,33);3H,1H2,2H3;1-2H3.

What are the key properties of N-[5-[[5-chloro-4-(1-methyl-6-morpholin-4-ylindol-3-yl)pyrimidin-2-yl]amino]-2-fluoro-4-methoxyphenyl]prop-2-enamide;ethane;prop-1-ene?

N-[5-[[5-chloro-4-(1-methyl-6-morpholin-4-ylindol-3-yl)pyrimidin-2-yl]amino]-2-fluoro-4-methoxyphenyl]prop-2-enamide;ethane;prop-1-ene has a molecular weight of 609.15 g/mol, XLogP of 7.36, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-chloro-4-(1-methyl-6-morpholin-4-ylindol-3-yl)pyrimidin-2-yl]amino]-2-fluoro-4-methoxyphenyl]prop-2-enamide;ethane;prop-1-ene is sourced from PubChem (CID 145022864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).