3-chloro-4-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]benzamide;N-[3-chloro-4-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]acetamide

C46H46Cl3F3N12O6 — CID 87649714

About 3-chloro-4-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]benzamide;N-[3-chloro-4-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]acetamide

3-chloro-4-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]benzamide;N-[3-chloro-4-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 87649714) has the molecular formula C46H46Cl3F3N12O6 and a molecular weight of 1026.30 g/mol. Its IUPAC name is 3-chloro-4-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]benzamide;N-[3-chloro-4-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 3-chloro-4-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]benzamide;N-[3-chloro-4-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 87649714
• Molecular Formula: C46H46Cl3F3N12O6
• Molecular Weight: 1026.30 g/mol
• Exact Mass: 1024.27
• IUPAC Name: 3-chloro-4-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]benzamide;N-[3-chloro-4-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
• SMILES: COn1c(=O)c(-c2ccc(C(N)=O)cc2Cl)cc2cnc(NCCN(C)C)nc21.COn1c(=O)c(-c2ccc(NC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cc2Cl)cc2cnc(NCCN(C)C)nc21
• InChI: InChI=1S/C27H25Cl2F3N6O3.C19H21ClN6O3/c1-37(2)9-8-33-26-34-14-16-12-19(25(40)38(41-3)24(16)36-26)18-6-5-17(13-22(18)29)35-23(39)11-15-4-7-21(28)20(10-15)27(30,31)32;1-25(2)7-6-22-19-23-10-12-8-14(18(28)26(29-3)17(12)24-19)13-5-4-11(16(21)27)9-15(13)20/h4-7,10,12-14H,8-9,11H2,1-3H3,(H,35,39)(H,33,34,36);4-5,8-10H,6-7H2,1-3H3,(H2,21,27)(H,22,23,24)
• InChIKey: BVCDNAFWJIKAKE-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 216.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1026.30
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]benzamide;N-[3-chloro-4-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 3-chloro-4-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]benzamide;N-[3-chloro-4-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]acetamide (CID 87649714) is 3-chloro-4-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]benzamide;N-[3-chloro-4-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 3-chloro-4-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]benzamide;N-[3-chloro-4-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 3-chloro-4-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]benzamide;N-[3-chloro-4-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]acetamide is COn1c(=O)c(-c2ccc(C(N)=O)cc2Cl)cc2cnc(NCCN(C)C)nc21.COn1c(=O)c(-c2ccc(NC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cc2Cl)cc2cnc(NCCN(C)C)nc21.

What is the InChIKey of 3-chloro-4-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]benzamide;N-[3-chloro-4-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?

The InChIKey is BVCDNAFWJIKAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2F3N6O3.C19H21ClN6O3/c1-37(2)9-8-33-26-34-14-16-12-19(25(40)38(41-3)24(16)36-26)18-6-5-17(13-22(18)29)35-23(39)11-15-4-7-21(28)20(10-15)27(30,31)32;1-25(2)7-6-22-19-23-10-12-8-14(18(28)26(29-3)17(12)24-19)13-5-4-11(16(21)27)9-15(13)20/h4-7,10,12-14H,8-9,11H2,1-3H3,(H,35,39)(H,33,34,36);4-5,8-10H,6-7H2,1-3H3,(H2,21,27)(H,22,23,24).

What are the key properties of 3-chloro-4-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]benzamide;N-[3-chloro-4-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?

3-chloro-4-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]benzamide;N-[3-chloro-4-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 1026.30 g/mol, XLogP of 6.24, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]benzamide;N-[3-chloro-4-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 87649714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).