N-[5-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-[ethyl(methyl)amino]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

C28H33ClN8O2 — CID 154584067

About N-[5-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-[ethyl(methyl)amino]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

N-[5-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-[ethyl(methyl)amino]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 154584067) has the molecular formula C28H33ClN8O2 and a molecular weight of 549.08 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-[ethyl(methyl)amino]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-[ethyl(methyl)amino]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 154584067
• Molecular Formula: C28H33ClN8O2
• Molecular Weight: 549.08 g/mol
• Exact Mass: 548.24
• IUPAC Name: N-[5-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-[ethyl(methyl)amino]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnc4c(ccn4C)c3)n2)c(OC)cc1N(C)CCN(C)CC
• InChI: InChI=1S/C28H33ClN8O2/c1-7-25(38)32-21-14-22(24(39-6)15-23(21)36(4)12-11-35(3)8-2)33-28-31-17-20(29)26(34-28)19-13-18-9-10-37(5)27(18)30-16-19/h7,9-10,13-17H,1,8,11-12H2,2-6H3,(H,32,38)(H,31,33,34)
• InChIKey: UTXLNWHESVVNTO-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.08
LogP ≤ 5	4.95
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-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-[ethyl(methyl)amino]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-[ethyl(methyl)amino]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 154584067) is N-[5-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-[ethyl(methyl)amino]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-[ethyl(methyl)amino]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-[ethyl(methyl)amino]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnc4c(ccn4C)c3)n2)c(OC)cc1N(C)CCN(C)CC.

What is the InChIKey of N-[5-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-[ethyl(methyl)amino]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is UTXLNWHESVVNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN8O2/c1-7-25(38)32-21-14-22(24(39-6)15-23(21)36(4)12-11-35(3)8-2)33-28-31-17-20(29)26(34-28)19-13-18-9-10-37(5)27(18)30-16-19/h7,9-10,13-17H,1,8,11-12H2,2-6H3,(H,32,38)(H,31,33,34).

What are the key properties of N-[5-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-[ethyl(methyl)amino]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-[ethyl(methyl)amino]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 549.08 g/mol, XLogP of 4.95, 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-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-[ethyl(methyl)amino]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 154584067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).