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

C30H34N8O2 — CID 134451952

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

4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]cyclohexane-1-carboxamide (PubChem CID 134451952) has the molecular formula C30H34N8O2 and a molecular weight of 538.66 g/mol. Its IUPAC name is 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]cyclohexane-1-carboxamide
• PubChem CID: 134451952
• Molecular Formula: C30H34N8O2
• Molecular Weight: 538.66 g/mol
• Exact Mass: 538.28
• IUPAC Name: 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]cyclohexane-1-carboxamide
• SMILES: CN(C)C/C=C/C(=O)NC1CCC(C(=O)Nc2cccc(Nc3cc(-c4cnc5[nH]ccc5c4)ncn3)c2)CC1
• InChI: InChI=1S/C30H34N8O2/c1-38(2)14-4-7-28(39)36-23-10-8-20(9-11-23)30(40)37-25-6-3-5-24(16-25)35-27-17-26(33-19-34-27)22-15-21-12-13-31-29(21)32-18-22/h3-7,12-13,15-20,23H,8-11,14H2,1-2H3,(H,31,32)(H,36,39)(H,37,40)(H,33,34,35)/b7-4+
• InChIKey: TWNLBUPLPGVPQC-QPJJXVBHSA-N
• XLogP: 4.49
• TPSA: 127.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.66
LogP ≤ 5	4.49
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 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]cyclohexane-1-carboxamide?

The IUPAC name of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]cyclohexane-1-carboxamide (CID 134451952) is 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]cyclohexane-1-carboxamide.

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

The canonical SMILES for 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]cyclohexane-1-carboxamide is CN(C)C/C=C/C(=O)NC1CCC(C(=O)Nc2cccc(Nc3cc(-c4cnc5[nH]ccc5c4)ncn3)c2)CC1.

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

The InChIKey is TWNLBUPLPGVPQC-QPJJXVBHSA-N. The full InChI is InChI=1S/C30H34N8O2/c1-38(2)14-4-7-28(39)36-23-10-8-20(9-11-23)30(40)37-25-6-3-5-24(16-25)35-27-17-26(33-19-34-27)22-15-21-12-13-31-29(21)32-18-22/h3-7,12-13,15-20,23H,8-11,14H2,1-2H3,(H,31,32)(H,36,39)(H,37,40)(H,33,34,35)/b7-4+.

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

4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]cyclohexane-1-carboxamide has a molecular weight of 538.66 g/mol, XLogP of 4.49, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 134451952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).