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

C35H37Cl2N7O5 — CID 153266481

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

N-[3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[6-methyl-5-[(prop-2-enoylamino)methyl]cyclohexa-2,4-dien-1-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide (PubChem CID 153266481) has the molecular formula C35H37Cl2N7O5 and a molecular weight of 706.63 g/mol. Its IUPAC name is N-[3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[6-methyl-5-[(prop-2-enoylamino)methyl]cyclohexa-2,4-dien-1-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide.

Molecular Properties

• Compound Name: N-[3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[6-methyl-5-[(prop-2-enoylamino)methyl]cyclohexa-2,4-dien-1-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide
• PubChem CID: 153266481
• Molecular Formula: C35H37Cl2N7O5
• Molecular Weight: 706.63 g/mol
• Exact Mass: 705.22
• IUPAC Name: N-[3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[6-methyl-5-[(prop-2-enoylamino)methyl]cyclohexa-2,4-dien-1-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide
• SMILES: C=CC(=O)NCC1=CC=CC(Nc2ncc3c(n2)N(Cc2cccc(NC(=O)CC)c2)C(=O)N(c2c(Cl)c(OC)cc(OC)c2Cl)C3)C1C
• InChI: InChI=1S/C35H37Cl2N7O5/c1-6-28(45)38-16-22-11-9-13-25(20(22)3)41-34-39-17-23-19-43(32-30(36)26(48-4)15-27(49-5)31(32)37)35(47)44(33(23)42-34)18-21-10-8-12-24(14-21)40-29(46)7-2/h6,8-15,17,20,25H,1,7,16,18-19H2,2-5H3,(H,38,45)(H,40,46)(H,39,41,42)
• InChIKey: WWGPMLAOZXQAOA-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 138.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.63
LogP ≤ 5	6.51
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)-7-[[6-methyl-5-[(prop-2-enoylamino)methyl]cyclohexa-2,4-dien-1-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide?

The IUPAC name of N-[3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[6-methyl-5-[(prop-2-enoylamino)methyl]cyclohexa-2,4-dien-1-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide (CID 153266481) is N-[3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[6-methyl-5-[(prop-2-enoylamino)methyl]cyclohexa-2,4-dien-1-yl]amino]-2-oxo-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)-7-[[6-methyl-5-[(prop-2-enoylamino)methyl]cyclohexa-2,4-dien-1-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide?

The canonical SMILES for N-[3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[6-methyl-5-[(prop-2-enoylamino)methyl]cyclohexa-2,4-dien-1-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide is C=CC(=O)NCC1=CC=CC(Nc2ncc3c(n2)N(Cc2cccc(NC(=O)CC)c2)C(=O)N(c2c(Cl)c(OC)cc(OC)c2Cl)C3)C1C.

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

The InChIKey is WWGPMLAOZXQAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37Cl2N7O5/c1-6-28(45)38-16-22-11-9-13-25(20(22)3)41-34-39-17-23-19-43(32-30(36)26(48-4)15-27(49-5)31(32)37)35(47)44(33(23)42-34)18-21-10-8-12-24(14-21)40-29(46)7-2/h6,8-15,17,20,25H,1,7,16,18-19H2,2-5H3,(H,38,45)(H,40,46)(H,39,41,42).

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

N-[3-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-[[6-methyl-5-[(prop-2-enoylamino)methyl]cyclohexa-2,4-dien-1-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide has a molecular weight of 706.63 g/mol, XLogP of 6.51, 12 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)-7-[[6-methyl-5-[(prop-2-enoylamino)methyl]cyclohexa-2,4-dien-1-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide is sourced from PubChem (CID 153266481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).