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

C30H37ClN8O4S — CID 167455021

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

N-[2-[2-(azetidin-1-yl)ethyl-methylamino]-5-[[5-chloro-4-[(1-ethylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 167455021) has the molecular formula C30H37ClN8O4S and a molecular weight of 641.20 g/mol. Its IUPAC name is N-[2-[2-(azetidin-1-yl)ethyl-methylamino]-5-[[5-chloro-4-[(1-ethylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(azetidin-1-yl)ethyl-methylamino]-5-[[5-chloro-4-[(1-ethylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 167455021
• Molecular Formula: C30H37ClN8O4S
• Molecular Weight: 641.20 g/mol
• Exact Mass: 640.23
• IUPAC Name: N-[2-[2-(azetidin-1-yl)ethyl-methylamino]-5-[[5-chloro-4-[(1-ethylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3cccc4c3N(S(=O)(=O)CC)CC4)n2)c(OC)cc1N(C)CCN1CCC1
• InChI: InChI=1S/C30H37ClN8O4S/c1-5-27(40)33-23-17-24(26(43-4)18-25(23)37(3)15-16-38-12-8-13-38)35-30-32-19-21(31)29(36-30)34-22-10-7-9-20-11-14-39(28(20)22)44(41,42)6-2/h5,7,9-10,17-19H,1,6,8,11-16H2,2-4H3,(H,33,40)(H2,32,34,35,36)
• InChIKey: OELPZTFLLWOUEX-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 132.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.20
LogP ≤ 5	4.60
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-[2-[2-(azetidin-1-yl)ethyl-methylamino]-5-[[5-chloro-4-[(1-ethylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(azetidin-1-yl)ethyl-methylamino]-5-[[5-chloro-4-[(1-ethylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 167455021) is N-[2-[2-(azetidin-1-yl)ethyl-methylamino]-5-[[5-chloro-4-[(1-ethylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

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

The canonical SMILES for N-[2-[2-(azetidin-1-yl)ethyl-methylamino]-5-[[5-chloro-4-[(1-ethylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3cccc4c3N(S(=O)(=O)CC)CC4)n2)c(OC)cc1N(C)CCN1CCC1.

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

The InChIKey is OELPZTFLLWOUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN8O4S/c1-5-27(40)33-23-17-24(26(43-4)18-25(23)37(3)15-16-38-12-8-13-38)35-30-32-19-21(31)29(36-30)34-22-10-7-9-20-11-14-39(28(20)22)44(41,42)6-2/h5,7,9-10,17-19H,1,6,8,11-16H2,2-4H3,(H,33,40)(H2,32,34,35,36).

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

N-[2-[2-(azetidin-1-yl)ethyl-methylamino]-5-[[5-chloro-4-[(1-ethylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 641.20 g/mol, XLogP of 4.60, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(azetidin-1-yl)ethyl-methylamino]-5-[[5-chloro-4-[(1-ethylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 167455021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).