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

C55H57Cl2F3N14O7 — CID 87671281

IUPACN-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-morpholin-4-ylpyridine-4-carboxamide;N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESCOn1c(=O)c(-c2cc(NC(=O)Cc3cccc(C(F)(F)F)c3)ccc2Cl)cc2cnc(NCCN(C)C)nc21.COn1c(=O)c(-c2cc(NC(=O)c3ccnc(N4CCOCC4)c3)ccc2Cl)cc2cnc(NCCN(C)C)nc21
InChIInChI=1S/C28H31ClN8O4.C27H26ClF3N6O3/c1-35(2)9-8-31-28-32-17-19-14-22(27(39)37(40-3)25(19)34-28)21-16-20(4-5-23(21)29)33-26(38)18-6-7-30-24(15-18)36-10-12-41-13-11-36;1-36(2)10-9-32-26-33-15-17-13-21(25(39)37(40-3)24(17)35-26)20-14-19(7-8-22(20)28)34-23(38)12-16-5-4-6-18(11-16)27(29,30)31/h4-7,14-17H,8-13H2,1-3H3,(H,33,38)(H,31,32,34);4-8,11,13-15H,9-10,12H2,1-3H3,(H,34,38)(H,32,33,35)
InChIKeyLLWSVSQTBCDMIW-UHFFFAOYSA-N
MW1154.05 g/mol
LogP6.97
Rot. Bonds18

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

N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-morpholin-4-ylpyridine-4-carboxamide;N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 87671281) has the molecular formula C55H57Cl2F3N14O7 and a molecular weight of 1154.05 g/mol. Its IUPAC name is N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-morpholin-4-ylpyridine-4-carboxamide;N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-morpholin-4-ylpyridine-4-carboxamide;N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID87671281
Molecular FormulaC55H57Cl2F3N14O7
Molecular Weight1154.05 g/mol
Exact Mass1152.39
IUPAC NameN-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-morpholin-4-ylpyridine-4-carboxamide;N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESCOn1c(=O)c(-c2cc(NC(=O)Cc3cccc(C(F)(F)F)c3)ccc2Cl)cc2cnc(NCCN(C)C)nc21.COn1c(=O)c(-c2cc(NC(=O)c3ccnc(N4CCOCC4)c3)ccc2Cl)cc2cnc(NCCN(C)C)nc21
InChIInChI=1S/C28H31ClN8O4.C27H26ClF3N6O3/c1-35(2)9-8-31-28-32-17-19-14-22(27(39)37(40-3)25(19)34-28)21-16-20(4-5-23(21)29)33-26(38)18-6-7-30-24(15-18)36-10-12-41-13-11-36;1-36(2)10-9-32-26-33-15-17-13-21(25(39)37(40-3)24(17)35-26)20-14-19(7-8-22(20)28)34-23(38)12-16-5-4-6-18(11-16)27(29,30)31/h4-7,14-17H,8-13H2,1-3H3,(H,33,38)(H,31,32,34);4-8,11,13-15H,9-10,12H2,1-3H3,(H,34,38)(H,32,33,35)
InChIKeyLLWSVSQTBCDMIW-UHFFFAOYSA-N
XLogP6.97
TPSA228.12 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001154.05
LogP ≤ 56.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-morpholin-4-ylpyridine-4-carboxamide;N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-morpholin-4-ylpyridine-4-carboxamide;N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide (CID 87671281) is N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-morpholin-4-ylpyridine-4-carboxamide;N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-morpholin-4-ylpyridine-4-carboxamide;N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-morpholin-4-ylpyridine-4-carboxamide;N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide is COn1c(=O)c(-c2cc(NC(=O)Cc3cccc(C(F)(F)F)c3)ccc2Cl)cc2cnc(NCCN(C)C)nc21.COn1c(=O)c(-c2cc(NC(=O)c3ccnc(N4CCOCC4)c3)ccc2Cl)cc2cnc(NCCN(C)C)nc21.
What is the InChIKey of N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-morpholin-4-ylpyridine-4-carboxamide;N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is LLWSVSQTBCDMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN8O4.C27H26ClF3N6O3/c1-35(2)9-8-31-28-32-17-19-14-22(27(39)37(40-3)25(19)34-28)21-16-20(4-5-23(21)29)33-26(38)18-6-7-30-24(15-18)36-10-12-41-13-11-36;1-36(2)10-9-32-26-33-15-17-13-21(25(39)37(40-3)24(17)35-26)20-14-19(7-8-22(20)28)34-23(38)12-16-5-4-6-18(11-16)27(29,30)31/h4-7,14-17H,8-13H2,1-3H3,(H,33,38)(H,31,32,34);4-8,11,13-15H,9-10,12H2,1-3H3,(H,34,38)(H,32,33,35).
What are the key properties of N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-morpholin-4-ylpyridine-4-carboxamide;N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide?
N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-morpholin-4-ylpyridine-4-carboxamide;N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 1154.05 g/mol, XLogP of 6.97, 18 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-morpholin-4-ylpyridine-4-carboxamide;N-[4-chloro-3-[2-[2-(dimethylamino)ethylamino]-8-methoxy-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 87671281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).