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

C29H34N8O2 — CID 118351865

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

N-[4-methoxy-2-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 118351865) has the molecular formula C29H34N8O2 and a molecular weight of 526.65 g/mol. Its IUPAC name is N-[4-methoxy-2-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-methoxy-2-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 118351865
• Molecular Formula: C29H34N8O2
• Molecular Weight: 526.65 g/mol
• Exact Mass: 526.28
• IUPAC Name: N-[4-methoxy-2-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cnc4c(ccn4C)c3)n2)c(OC)cc1N(C)CCN1CCCC1
• InChI: InChI=1S/C29H34N8O2/c1-5-27(38)32-23-17-24(26(39-4)18-25(23)35(2)14-15-37-11-6-7-12-37)34-29-30-10-8-22(33-29)21-16-20-9-13-36(3)28(20)31-19-21/h5,8-10,13,16-19H,1,6-7,11-12,14-15H2,2-4H3,(H,32,38)(H,30,33,34)
• InChIKey: INFCCLXLFVBARX-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.65
LogP ≤ 5	4.44
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-[4-methoxy-2-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[4-methoxy-2-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 118351865) is N-[4-methoxy-2-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-methoxy-2-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-methoxy-2-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cnc4c(ccn4C)c3)n2)c(OC)cc1N(C)CCN1CCCC1.

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

The InChIKey is INFCCLXLFVBARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O2/c1-5-27(38)32-23-17-24(26(39-4)18-25(23)35(2)14-15-37-11-6-7-12-37)34-29-30-10-8-22(33-29)21-16-20-9-13-36(3)28(20)31-19-21/h5,8-10,13,16-19H,1,6-7,11-12,14-15H2,2-4H3,(H,32,38)(H,30,33,34).

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

N-[4-methoxy-2-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 526.65 g/mol, XLogP of 4.44, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methoxy-2-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-[[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 118351865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).