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

C45H44Cl2F4N12O6 — CID 87671656

IUPAC4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]benzamide;N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-fluoro-4-(trifluoromethyl)benzamide
SMILESCOn1c(=O)c(-c2cc(C(N)=O)ccc2Cl)cc2cnc(NCCN(C)C)nc21.COn1c(=O)c(-c2cc(NC(=O)c3ccc(C(F)(F)F)c(F)c3)ccc2Cl)cc2cnc(NCCN(C)C)nc21
InChIInChI=1S/C26H23ClF4N6O3.C19H21ClN6O3/c1-36(2)9-8-32-25-33-13-15-10-18(24(39)37(40-3)22(15)35-25)17-12-16(5-7-20(17)27)34-23(38)14-4-6-19(21(28)11-14)26(29,30)31;1-25(2)7-6-22-19-23-10-12-9-14(18(28)26(29-3)17(12)24-19)13-8-11(16(21)27)4-5-15(13)20/h4-7,10-13H,8-9H2,1-3H3,(H,34,38)(H,32,33,35);4-5,8-10H,6-7H2,1-3H3,(H2,21,27)(H,22,23,24)
InChIKeyMAKINJJWHQHACC-UHFFFAOYSA-N
MW995.82 g/mol
LogP5.80
Rot. Bonds15

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

4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]benzamide;N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-fluoro-4-(trifluoromethyl)benzamide (PubChem CID 87671656) has the molecular formula C45H44Cl2F4N12O6 and a molecular weight of 995.82 g/mol. Its IUPAC name is 4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]benzamide;N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-fluoro-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]benzamide;N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-fluoro-4-(trifluoromethyl)benzamide
PubChem CID87671656
Molecular FormulaC45H44Cl2F4N12O6
Molecular Weight995.82 g/mol
Exact Mass994.28
IUPAC Name4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]benzamide;N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-fluoro-4-(trifluoromethyl)benzamide
SMILESCOn1c(=O)c(-c2cc(C(N)=O)ccc2Cl)cc2cnc(NCCN(C)C)nc21.COn1c(=O)c(-c2cc(NC(=O)c3ccc(C(F)(F)F)c(F)c3)ccc2Cl)cc2cnc(NCCN(C)C)nc21
InChIInChI=1S/C26H23ClF4N6O3.C19H21ClN6O3/c1-36(2)9-8-32-25-33-13-15-10-18(24(39)37(40-3)22(15)35-25)17-12-16(5-7-20(17)27)34-23(38)14-4-6-19(21(28)11-14)26(29,30)31;1-25(2)7-6-22-19-23-10-12-9-14(18(28)26(29-3)17(12)24-19)13-8-11(16(21)27)4-5-15(13)20/h4-7,10-13H,8-9H2,1-3H3,(H,34,38)(H,32,33,35);4-5,8-10H,6-7H2,1-3H3,(H2,21,27)(H,22,23,24)
InChIKeyMAKINJJWHQHACC-UHFFFAOYSA-N
XLogP5.80
TPSA216.75 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500995.82
LogP ≤ 55.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]benzamide;N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-fluoro-4-(trifluoromethyl)benzamide?
The IUPAC name of 4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]benzamide;N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-fluoro-4-(trifluoromethyl)benzamide (CID 87671656) is 4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]benzamide;N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-fluoro-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]benzamide;N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-fluoro-4-(trifluoromethyl)benzamide?
The canonical SMILES for 4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]benzamide;N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-fluoro-4-(trifluoromethyl)benzamide is COn1c(=O)c(-c2cc(C(N)=O)ccc2Cl)cc2cnc(NCCN(C)C)nc21.COn1c(=O)c(-c2cc(NC(=O)c3ccc(C(F)(F)F)c(F)c3)ccc2Cl)cc2cnc(NCCN(C)C)nc21.
What is the InChIKey of 4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]benzamide;N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-fluoro-4-(trifluoromethyl)benzamide?
The InChIKey is MAKINJJWHQHACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF4N6O3.C19H21ClN6O3/c1-36(2)9-8-32-25-33-13-15-10-18(24(39)37(40-3)22(15)35-25)17-12-16(5-7-20(17)27)34-23(38)14-4-6-19(21(28)11-14)26(29,30)31;1-25(2)7-6-22-19-23-10-12-9-14(18(28)26(29-3)17(12)24-19)13-8-11(16(21)27)4-5-15(13)20/h4-7,10-13H,8-9H2,1-3H3,(H,34,38)(H,32,33,35);4-5,8-10H,6-7H2,1-3H3,(H2,21,27)(H,22,23,24).
What are the key properties of 4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]benzamide;N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-fluoro-4-(trifluoromethyl)benzamide?
4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]benzamide;N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-fluoro-4-(trifluoromethyl)benzamide has a molecular weight of 995.82 g/mol, XLogP of 5.80, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]benzamide;N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-fluoro-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 87671656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).