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

C29H34N8O2 — CID 126667099

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

N-[2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxy-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 126667099) has the molecular formula C29H34N8O2 and a molecular weight of 526.65 g/mol. Its IUPAC name is N-[2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxy-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxy-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 126667099
• Molecular Formula: C29H34N8O2
• Molecular Weight: 526.65 g/mol
• Exact Mass: 526.28
• IUPAC Name: N-[2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxy-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4cccnc34)n2)c(OC)cc1N1CCC[C@H]1CN(C)C
• InChI: InChI=1S/C29H34N8O2/c1-6-27(38)32-22-15-23(26(39-5)16-25(22)37-14-8-9-19(37)17-35(2)3)34-29-31-13-11-21(33-29)20-18-36(4)24-10-7-12-30-28(20)24/h6-7,10-13,15-16,18-19H,1,8-9,14,17H2,2-5H3,(H,32,38)(H,31,33,34)/t19-/m0/s1
• InChIKey: DRKCHVUEVWRYMH-IBGZPJMESA-N
• XLogP: 4.44
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• 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-[2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxy-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxy-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 126667099) is N-[2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxy-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxy-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4cccnc34)n2)c(OC)cc1N1CCC[C@H]1CN(C)C.

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

The InChIKey is DRKCHVUEVWRYMH-IBGZPJMESA-N. The full InChI is InChI=1S/C29H34N8O2/c1-6-27(38)32-22-15-23(26(39-5)16-25(22)37-14-8-9-19(37)17-35(2)3)34-29-31-13-11-21(33-29)20-18-36(4)24-10-7-12-30-28(20)24/h6-7,10-13,15-16,18-19H,1,8-9,14,17H2,2-5H3,(H,32,38)(H,31,33,34)/t19-/m0/s1.

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

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

Where does this data come from?

All data for N-[2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxy-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 126667099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).