N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-[hydroxy(dimethyl)silyl]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

C28H33ClN6O3Si — CID 140887186

About N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-[hydroxy(dimethyl)silyl]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-[hydroxy(dimethyl)silyl]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 140887186) has the molecular formula C28H33ClN6O3Si and a molecular weight of 565.15 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-[hydroxy(dimethyl)silyl]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-[hydroxy(dimethyl)silyl]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 140887186
• Molecular Formula: C28H33ClN6O3Si
• Molecular Weight: 565.15 g/mol
• Exact Mass: 564.21
• IUPAC Name: N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-[hydroxy(dimethyl)silyl]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CC[Si](C)(C)O
• InChI: InChI=1S/C28H33ClN6O3Si/c1-7-26(36)31-21-14-22(25(38-4)15-24(21)34(2)12-13-39(5,6)37)32-28-30-16-20(29)27(33-28)19-17-35(3)23-11-9-8-10-18(19)23/h7-11,14-17,37H,1,12-13H2,2-6H3,(H,31,36)(H,30,32,33)
• InChIKey: MHQHTAXUVSPXCO-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 104.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.15
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-[hydroxy(dimethyl)silyl]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-[hydroxy(dimethyl)silyl]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 140887186) is N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-[hydroxy(dimethyl)silyl]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-[hydroxy(dimethyl)silyl]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-[hydroxy(dimethyl)silyl]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CC[Si](C)(C)O.

What is the InChIKey of N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-[hydroxy(dimethyl)silyl]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is MHQHTAXUVSPXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN6O3Si/c1-7-26(36)31-21-14-22(25(38-4)15-24(21)34(2)12-13-39(5,6)37)32-28-30-16-20(29)27(33-28)19-17-35(3)23-11-9-8-10-18(19)23/h7-11,14-17,37H,1,12-13H2,2-6H3,(H,31,36)(H,30,32,33).

What are the key properties of N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-[hydroxy(dimethyl)silyl]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-[hydroxy(dimethyl)silyl]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 565.15 g/mol, XLogP of 5.80, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-[hydroxy(dimethyl)silyl]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 140887186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).