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

C33H37Cl2N7O5 — CID 90436707

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

N-[3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-7-[[2-(prop-2-enoylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide (PubChem CID 90436707) has the molecular formula C33H37Cl2N7O5 and a molecular weight of 682.61 g/mol. Its IUPAC name is N-[3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-7-[[2-(prop-2-enoylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide.

Molecular Properties

• Compound Name: N-[3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-7-[[2-(prop-2-enoylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide
• PubChem CID: 90436707
• Molecular Formula: C33H37Cl2N7O5
• Molecular Weight: 682.61 g/mol
• Exact Mass: 681.22
• IUPAC Name: N-[3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-7-[[2-(prop-2-enoylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide
• SMILES: C=CC(=O)NC1CCCCC1Nc1ncc2c(n1)N(Cc1cccc(NC(=O)CC)c1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
• InChI: InChI=1S/C33H37Cl2N7O5/c1-5-26(43)37-21-11-9-10-19(14-21)17-42-31-20(16-36-32(40-31)39-23-13-8-7-12-22(23)38-27(44)6-2)18-41(33(42)45)30-28(34)24(46-3)15-25(47-4)29(30)35/h6,9-11,14-16,22-23H,2,5,7-8,12-13,17-18H2,1,3-4H3,(H,37,43)(H,38,44)(H,36,39,40)
• InChIKey: ZACWLHRJLJNYCZ-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 138.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.61
LogP ≤ 5	6.32
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 N-[3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-7-[[2-(prop-2-enoylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide?

The IUPAC name of N-[3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-7-[[2-(prop-2-enoylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide (CID 90436707) is N-[3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-7-[[2-(prop-2-enoylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide.

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

The canonical SMILES for N-[3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-7-[[2-(prop-2-enoylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide is C=CC(=O)NC1CCCCC1Nc1ncc2c(n1)N(Cc1cccc(NC(=O)CC)c1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.

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

The InChIKey is ZACWLHRJLJNYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37Cl2N7O5/c1-5-26(43)37-21-11-9-10-19(14-21)17-42-31-20(16-36-32(40-31)39-23-13-8-7-12-22(23)38-27(44)6-2)18-41(33(42)45)30-28(34)24(46-3)15-25(47-4)29(30)35/h6,9-11,14-16,22-23H,2,5,7-8,12-13,17-18H2,1,3-4H3,(H,37,43)(H,38,44)(H,36,39,40).

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

N-[3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-7-[[2-(prop-2-enoylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide has a molecular weight of 682.61 g/mol, XLogP of 6.32, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-7-[[2-(prop-2-enoylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide is sourced from PubChem (CID 90436707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).