N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]piperidine-1-carboxamide

C29H33N9O2 — CID 134456952

About N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]piperidine-1-carboxamide

N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]piperidine-1-carboxamide (PubChem CID 134456952) has the molecular formula C29H33N9O2 and a molecular weight of 539.64 g/mol. Its IUPAC name is N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]piperidine-1-carboxamide
• PubChem CID: 134456952
• Molecular Formula: C29H33N9O2
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.28
• IUPAC Name: N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]piperidine-1-carboxamide
• SMILES: CN(C)C/C=C/C(=O)Nc1cccc(NC(=O)N2CCCC(Nc3cc(-c4cnc5[nH]ccc5c4)ncn3)C2)c1
• InChI: InChI=1S/C29H33N9O2/c1-37(2)12-5-9-27(39)35-22-6-3-7-23(15-22)36-29(40)38-13-4-8-24(18-38)34-26-16-25(32-19-33-26)21-14-20-10-11-30-28(20)31-17-21/h3,5-7,9-11,14-17,19,24H,4,8,12-13,18H2,1-2H3,(H,30,31)(H,35,39)(H,36,40)(H,32,33,34)/b9-5+
• InChIKey: AXINEEQKXKIFJF-WEVVVXLNSA-N
• XLogP: 4.18
• TPSA: 131.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]piperidine-1-carboxamide?

The IUPAC name of N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]piperidine-1-carboxamide (CID 134456952) is N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]piperidine-1-carboxamide.

What is the SMILES notation for N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]piperidine-1-carboxamide?

The canonical SMILES for N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]piperidine-1-carboxamide is CN(C)C/C=C/C(=O)Nc1cccc(NC(=O)N2CCCC(Nc3cc(-c4cnc5[nH]ccc5c4)ncn3)C2)c1.

What is the InChIKey of N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]piperidine-1-carboxamide?

The InChIKey is AXINEEQKXKIFJF-WEVVVXLNSA-N. The full InChI is InChI=1S/C29H33N9O2/c1-37(2)12-5-9-27(39)35-22-6-3-7-23(15-22)36-29(40)38-13-4-8-24(18-38)34-26-16-25(32-19-33-26)21-14-20-10-11-30-28(20)31-17-21/h3,5-7,9-11,14-17,19,24H,4,8,12-13,18H2,1-2H3,(H,30,31)(H,35,39)(H,36,40)(H,32,33,34)/b9-5+.

What are the key properties of N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]piperidine-1-carboxamide?

N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]piperidine-1-carboxamide has a molecular weight of 539.64 g/mol, XLogP of 4.18, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]piperidine-1-carboxamide is sourced from PubChem (CID 134456952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).