N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(4-ethylpiperazin-1-yl)cyclohexyl]prop-2-enamide

C30H40Cl2N8O4 — CID 86269586

About N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(4-ethylpiperazin-1-yl)cyclohexyl]prop-2-enamide

N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(4-ethylpiperazin-1-yl)cyclohexyl]prop-2-enamide (PubChem CID 86269586) has the molecular formula C30H40Cl2N8O4 and a molecular weight of 647.61 g/mol. Its IUPAC name is N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(4-ethylpiperazin-1-yl)cyclohexyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(4-ethylpiperazin-1-yl)cyclohexyl]prop-2-enamide
• PubChem CID: 86269586
• Molecular Formula: C30H40Cl2N8O4
• Molecular Weight: 647.61 g/mol
• Exact Mass: 646.25
• IUPAC Name: N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(4-ethylpiperazin-1-yl)cyclohexyl]prop-2-enamide
• SMILES: C=CC(=O)NC1CC(N2CCN(CC)CC2)CCC1Nc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
• InChI: InChI=1S/C30H40Cl2N8O4/c1-6-24(41)34-21-14-19(39-12-10-38(7-2)11-13-39)8-9-20(21)35-29-33-16-18-17-40(30(42)37(3)28(18)36-29)27-25(31)22(43-4)15-23(44-5)26(27)32/h6,15-16,19-21H,1,7-14,17H2,2-5H3,(H,34,41)(H,33,35,36)
• InChIKey: BQDKNVFKVHABGK-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 115.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.61
LogP ≤ 5	4.02
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-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(4-ethylpiperazin-1-yl)cyclohexyl]prop-2-enamide?

The IUPAC name of N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(4-ethylpiperazin-1-yl)cyclohexyl]prop-2-enamide (CID 86269586) is N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(4-ethylpiperazin-1-yl)cyclohexyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(4-ethylpiperazin-1-yl)cyclohexyl]prop-2-enamide?

The canonical SMILES for N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(4-ethylpiperazin-1-yl)cyclohexyl]prop-2-enamide is C=CC(=O)NC1CC(N2CCN(CC)CC2)CCC1Nc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.

What is the InChIKey of N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(4-ethylpiperazin-1-yl)cyclohexyl]prop-2-enamide?

The InChIKey is BQDKNVFKVHABGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40Cl2N8O4/c1-6-24(41)34-21-14-19(39-12-10-38(7-2)11-13-39)8-9-20(21)35-29-33-16-18-17-40(30(42)37(3)28(18)36-29)27-25(31)22(43-4)15-23(44-5)26(27)32/h6,15-16,19-21H,1,7-14,17H2,2-5H3,(H,34,41)(H,33,35,36).

What are the key properties of N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(4-ethylpiperazin-1-yl)cyclohexyl]prop-2-enamide?

N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(4-ethylpiperazin-1-yl)cyclohexyl]prop-2-enamide has a molecular weight of 647.61 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(4-ethylpiperazin-1-yl)cyclohexyl]prop-2-enamide is sourced from PubChem (CID 86269586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).