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

C29H33ClN8O2 — CID 118351872

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

N-[5-[[5-chloro-4-(1-cyclopropylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 118351872) has the molecular formula C29H33ClN8O2 and a molecular weight of 561.09 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-(1-cyclopropylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-4-(1-cyclopropylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 118351872
• Molecular Formula: C29H33ClN8O2
• Molecular Weight: 561.09 g/mol
• Exact Mass: 560.24
• IUPAC Name: N-[5-[[5-chloro-4-(1-cyclopropylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnc4c(ccn4C4CC4)c3)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C29H33ClN8O2/c1-6-26(39)33-22-14-23(25(40-5)15-24(22)37(4)12-11-36(2)3)34-29-32-17-21(30)27(35-29)19-13-18-9-10-38(20-7-8-20)28(18)31-16-19/h6,9-10,13-17,20H,1,7-8,11-12H2,2-5H3,(H,33,39)(H,32,34,35)
• InChIKey: KMCJVQYGVDKIHH-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.09
LogP ≤ 5	5.36
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-cyclopropylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[5-chloro-4-(1-cyclopropylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 118351872) is N-[5-[[5-chloro-4-(1-cyclopropylpyrrolo[2,3-b]pyridin-5-yl)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-cyclopropylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[5-chloro-4-(1-cyclopropylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnc4c(ccn4C4CC4)c3)n2)c(OC)cc1N(C)CCN(C)C.

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

The InChIKey is KMCJVQYGVDKIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN8O2/c1-6-26(39)33-22-14-23(25(40-5)15-24(22)37(4)12-11-36(2)3)34-29-32-17-21(30)27(35-29)19-13-18-9-10-38(20-7-8-20)28(18)31-16-19/h6,9-10,13-17,20H,1,7-8,11-12H2,2-5H3,(H,33,39)(H,32,34,35).

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

N-[5-[[5-chloro-4-(1-cyclopropylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 561.09 g/mol, XLogP of 5.36, 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-cyclopropylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 118351872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).