N-[5-[[5-chloro-4-[(1-ethylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

C29H37ClN8O4S — CID 167455009

About N-[5-[[5-chloro-4-[(1-ethylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

N-[5-[[5-chloro-4-[(1-ethylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 167455009) has the molecular formula C29H37ClN8O4S and a molecular weight of 629.19 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-[(1-ethylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-4-[(1-ethylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 167455009
• Molecular Formula: C29H37ClN8O4S
• Molecular Weight: 629.19 g/mol
• Exact Mass: 628.23
• IUPAC Name: N-[5-[[5-chloro-4-[(1-ethylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3cccc4c3N(S(=O)(=O)CC)CC4)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C29H37ClN8O4S/c1-7-26(39)32-22-16-23(25(42-6)17-24(22)37(5)15-14-36(3)4)34-29-31-18-20(30)28(35-29)33-21-11-9-10-19-12-13-38(27(19)21)43(40,41)8-2/h7,9-11,16-18H,1,8,12-15H2,2-6H3,(H,32,39)(H2,31,33,34,35)
• InChIKey: RSCRPAGEINIKFD-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 132.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.19
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-ethylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[5-chloro-4-[(1-ethylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 167455009) is N-[5-[[5-chloro-4-[(1-ethylsulfonyl-2,3-dihydroindol-7-yl)amino]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-ethylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[5-chloro-4-[(1-ethylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3cccc4c3N(S(=O)(=O)CC)CC4)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[5-[[5-chloro-4-[(1-ethylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is RSCRPAGEINIKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN8O4S/c1-7-26(39)32-22-16-23(25(42-6)17-24(22)37(5)15-14-36(3)4)34-29-31-18-20(30)28(35-29)33-21-11-9-10-19-12-13-38(27(19)21)43(40,41)8-2/h7,9-11,16-18H,1,8,12-15H2,2-6H3,(H,32,39)(H2,31,33,34,35).

What are the key properties of N-[5-[[5-chloro-4-[(1-ethylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[5-chloro-4-[(1-ethylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 629.19 g/mol, XLogP of 4.46, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-chloro-4-[(1-ethylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 167455009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).