4-[[2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]amino]-N-(2-piperidin-1-ylethyl)benzamide

C29H34N6O4 — CID 174151606

About 4-[[2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]amino]-N-(2-piperidin-1-ylethyl)benzamide

4-[[2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]amino]-N-(2-piperidin-1-ylethyl)benzamide (PubChem CID 174151606) has the molecular formula C29H34N6O4 and a molecular weight of 530.63 g/mol. Its IUPAC name is 4-[[2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]amino]-N-(2-piperidin-1-ylethyl)benzamide.

Molecular Properties

• Compound Name: 4-[[2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]amino]-N-(2-piperidin-1-ylethyl)benzamide
• PubChem CID: 174151606
• Molecular Formula: C29H34N6O4
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.26
• IUPAC Name: 4-[[2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]amino]-N-(2-piperidin-1-ylethyl)benzamide
• SMILES: COc1ccc(-c2ccnc(C=C(N)C(=O)Nc3ccc(C(=O)NCCN4CCCCC4)cc3)n2)cc1OC
• InChI: InChI=1S/C29H34N6O4/c1-38-25-11-8-21(18-26(25)39-2)24-12-13-31-27(34-24)19-23(30)29(37)33-22-9-6-20(7-10-22)28(36)32-14-17-35-15-4-3-5-16-35/h6-13,18-19H,3-5,14-17,30H2,1-2H3,(H,32,36)(H,33,37)
• InChIKey: VNNBLTRQGAMFIS-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 131.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]amino]-N-(2-piperidin-1-ylethyl)benzamide?

The IUPAC name of 4-[[2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]amino]-N-(2-piperidin-1-ylethyl)benzamide (CID 174151606) is 4-[[2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]amino]-N-(2-piperidin-1-ylethyl)benzamide.

What is the SMILES notation for 4-[[2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]amino]-N-(2-piperidin-1-ylethyl)benzamide?

The canonical SMILES for 4-[[2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]amino]-N-(2-piperidin-1-ylethyl)benzamide is COc1ccc(-c2ccnc(C=C(N)C(=O)Nc3ccc(C(=O)NCCN4CCCCC4)cc3)n2)cc1OC.

What is the InChIKey of 4-[[2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]amino]-N-(2-piperidin-1-ylethyl)benzamide?

The InChIKey is VNNBLTRQGAMFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O4/c1-38-25-11-8-21(18-26(25)39-2)24-12-13-31-27(34-24)19-23(30)29(37)33-22-9-6-20(7-10-22)28(36)32-14-17-35-15-4-3-5-16-35/h6-13,18-19H,3-5,14-17,30H2,1-2H3,(H,32,36)(H,33,37).

What are the key properties of 4-[[2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]amino]-N-(2-piperidin-1-ylethyl)benzamide?

4-[[2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]amino]-N-(2-piperidin-1-ylethyl)benzamide has a molecular weight of 530.63 g/mol, XLogP of 3.31, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-amino-3-[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]prop-2-enoyl]amino]-N-(2-piperidin-1-ylethyl)benzamide is sourced from PubChem (CID 174151606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).