(Z)-2-amino-N-[4-[1-(3-benzylphenyl)-6-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-(2H-pyridin-1-yl)prop-2-enamide

C35H36N6O3 — CID 143720200

About (Z)-2-amino-N-[4-[1-(3-benzylphenyl)-6-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-(2H-pyridin-1-yl)prop-2-enamide

(Z)-2-amino-N-[4-[1-(3-benzylphenyl)-6-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-(2H-pyridin-1-yl)prop-2-enamide (PubChem CID 143720200) has the molecular formula C35H36N6O3 and a molecular weight of 588.71 g/mol. Its IUPAC name is (Z)-2-amino-N-[4-[1-(3-benzylphenyl)-6-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-(2H-pyridin-1-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-amino-N-[4-[1-(3-benzylphenyl)-6-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-(2H-pyridin-1-yl)prop-2-enamide
• PubChem CID: 143720200
• Molecular Formula: C35H36N6O3
• Molecular Weight: 588.71 g/mol
• Exact Mass: 588.28
• IUPAC Name: (Z)-2-amino-N-[4-[1-(3-benzylphenyl)-6-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-(2H-pyridin-1-yl)prop-2-enamide
• SMILES: Cc1cnc2c(c1)c(=O)n(C1CCC(NC(=O)/C(N)=C/N3C=CC=CC3)CC1)c(=O)n2-c1cccc(Cc2ccccc2)c1
• InChI: InChI=1S/C35H36N6O3/c1-24-19-30-32(37-22-24)40(29-12-8-11-26(21-29)20-25-9-4-2-5-10-25)35(44)41(34(30)43)28-15-13-27(14-16-28)38-33(42)31(36)23-39-17-6-3-7-18-39/h2-12,17,19,21-23,27-28H,13-16,18,20,36H2,1H3,(H,38,42)/b31-23-
• InChIKey: QLAVMHHKWGTMKS-SXBRIOAWSA-N
• XLogP: 4.23
• TPSA: 115.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.71
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
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 (Z)-2-amino-N-[4-[1-(3-benzylphenyl)-6-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-(2H-pyridin-1-yl)prop-2-enamide?

The IUPAC name of (Z)-2-amino-N-[4-[1-(3-benzylphenyl)-6-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-(2H-pyridin-1-yl)prop-2-enamide (CID 143720200) is (Z)-2-amino-N-[4-[1-(3-benzylphenyl)-6-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-(2H-pyridin-1-yl)prop-2-enamide.

What is the SMILES notation for (Z)-2-amino-N-[4-[1-(3-benzylphenyl)-6-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-(2H-pyridin-1-yl)prop-2-enamide?

The canonical SMILES for (Z)-2-amino-N-[4-[1-(3-benzylphenyl)-6-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-(2H-pyridin-1-yl)prop-2-enamide is Cc1cnc2c(c1)c(=O)n(C1CCC(NC(=O)/C(N)=C/N3C=CC=CC3)CC1)c(=O)n2-c1cccc(Cc2ccccc2)c1.

What is the InChIKey of (Z)-2-amino-N-[4-[1-(3-benzylphenyl)-6-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-(2H-pyridin-1-yl)prop-2-enamide?

The InChIKey is QLAVMHHKWGTMKS-SXBRIOAWSA-N. The full InChI is InChI=1S/C35H36N6O3/c1-24-19-30-32(37-22-24)40(29-12-8-11-26(21-29)20-25-9-4-2-5-10-25)35(44)41(34(30)43)28-15-13-27(14-16-28)38-33(42)31(36)23-39-17-6-3-7-18-39/h2-12,17,19,21-23,27-28H,13-16,18,20,36H2,1H3,(H,38,42)/b31-23-.

What are the key properties of (Z)-2-amino-N-[4-[1-(3-benzylphenyl)-6-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-(2H-pyridin-1-yl)prop-2-enamide?

(Z)-2-amino-N-[4-[1-(3-benzylphenyl)-6-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-(2H-pyridin-1-yl)prop-2-enamide has a molecular weight of 588.71 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-amino-N-[4-[1-(3-benzylphenyl)-6-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-3-(2H-pyridin-1-yl)prop-2-enamide is sourced from PubChem (CID 143720200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).