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

C26H29ClN8O2 — CID 118351812

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

N-[5-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide (PubChem CID 118351812) has the molecular formula C26H29ClN8O2 and a molecular weight of 521.03 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide
• PubChem CID: 118351812
• Molecular Formula: C26H29ClN8O2
• Molecular Weight: 521.03 g/mol
• Exact Mass: 520.21
• IUPAC Name: N-[5-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnc4c(ccn4C)c3)n2)c(OC)cc1N(C)CCNC
• InChI: InChI=1S/C26H29ClN8O2/c1-6-23(36)31-19-12-20(22(37-5)13-21(19)34(3)10-8-28-2)32-26-30-15-18(27)24(33-26)17-11-16-7-9-35(4)25(16)29-14-17/h6-7,9,11-15,28H,1,8,10H2,2-5H3,(H,31,36)(H,30,32,33)
• InChIKey: RQYSAGLQHHNYDZ-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 109.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.03
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
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]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide (CID 118351812) is N-[5-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]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]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide?

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

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

The InChIKey is RQYSAGLQHHNYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN8O2/c1-6-23(36)31-19-12-20(22(37-5)13-21(19)34(3)10-8-28-2)32-26-30-15-18(27)24(33-26)17-11-16-7-9-35(4)25(16)29-14-17/h6-7,9,11-15,28H,1,8,10H2,2-5H3,(H,31,36)(H,30,32,33).

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

N-[5-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide has a molecular weight of 521.03 g/mol, XLogP of 4.22, 10 rotatable bonds, 3 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]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 118351812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).