8-[2-chloro-3-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methyl-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one

C39H38Cl2FN7O4 — CID 166515310

IUPAC8-[2-chloro-3-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methyl-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CNC[C@@H]6CCC(=O)N6)c(C)nc5c4)c3Cl)c2Cl)cc(F)c1CNC[C@H]1CCC(=O)N1
InChIInChI=1S/C39H38Cl2FN7O4/c1-21-29(19-43-17-23-9-11-34(50)46-23)39(52)49-14-13-22(15-33(49)45-21)25-5-3-6-26(36(25)40)27-7-4-8-28(37(27)41)32-16-31(42)30(38(48-32)53-2)20-44-18-24-10-12-35(51)47-24/h3-8,13-16,23-24,43-44H,9-12,17-20H2,1-2H3,(H,46,50)(H,47,51)/t23-,24+/m0/s1
InChIKeySNQWJNCCPBIOJK-BJKOFHAPSA-N
MW758.68 g/mol
LogP5.59
Rot. Bonds12

About 8-[2-chloro-3-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methyl-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one

8-[2-chloro-3-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methyl-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 166515310) has the molecular formula C39H38Cl2FN7O4 and a molecular weight of 758.68 g/mol. Its IUPAC name is 8-[2-chloro-3-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methyl-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name8-[2-chloro-3-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methyl-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID166515310
Molecular FormulaC39H38Cl2FN7O4
Molecular Weight758.68 g/mol
Exact Mass757.23
IUPAC Name8-[2-chloro-3-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methyl-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CNC[C@@H]6CCC(=O)N6)c(C)nc5c4)c3Cl)c2Cl)cc(F)c1CNC[C@H]1CCC(=O)N1
InChIInChI=1S/C39H38Cl2FN7O4/c1-21-29(19-43-17-23-9-11-34(50)46-23)39(52)49-14-13-22(15-33(49)45-21)25-5-3-6-26(36(25)40)27-7-4-8-28(37(27)41)32-16-31(42)30(38(48-32)53-2)20-44-18-24-10-12-35(51)47-24/h3-8,13-16,23-24,43-44H,9-12,17-20H2,1-2H3,(H,46,50)(H,47,51)/t23-,24+/m0/s1
InChIKeySNQWJNCCPBIOJK-BJKOFHAPSA-N
XLogP5.59
TPSA138.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.68
LogP ≤ 55.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 8-[2-chloro-3-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methyl-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

8-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 175347792
(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 166516233
8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 166515962
methyl 2-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]acetate
CID 166516081
2-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]acetic acid
CID 166692937
8-[2-chloro-3-[2-chloro-3-[4-chloro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 166516027
8-[2-chloro-3-[2-chloro-3-[4-chloro-6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[(2-hydroxyethylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 166692755
8-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 166515864
(5R)-5-[[[6-[2-chloro-3-[2-chloro-3-[3-chloro-2-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]imidazo[1,2-a]pyridin-7-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 166515940
8-[2-chloro-3-[2-chloro-5-fluoro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 166515519
8-[3-[3-[5-[1-(aminomethyl)cyclopropyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 166692619
8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-methylpyrido[1,2-a]pyrimidin-4-one
CID 166516536

Frequently Asked Questions

What is the IUPAC name of 8-[2-chloro-3-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methyl-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 8-[2-chloro-3-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methyl-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 166515310) is 8-[2-chloro-3-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methyl-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 8-[2-chloro-3-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methyl-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 8-[2-chloro-3-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methyl-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one is COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CNC[C@@H]6CCC(=O)N6)c(C)nc5c4)c3Cl)c2Cl)cc(F)c1CNC[C@H]1CCC(=O)N1.
What is the InChIKey of 8-[2-chloro-3-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methyl-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is SNQWJNCCPBIOJK-BJKOFHAPSA-N. The full InChI is InChI=1S/C39H38Cl2FN7O4/c1-21-29(19-43-17-23-9-11-34(50)46-23)39(52)49-14-13-22(15-33(49)45-21)25-5-3-6-26(36(25)40)27-7-4-8-28(37(27)41)32-16-31(42)30(38(48-32)53-2)20-44-18-24-10-12-35(51)47-24/h3-8,13-16,23-24,43-44H,9-12,17-20H2,1-2H3,(H,46,50)(H,47,51)/t23-,24+/m0/s1.
What are the key properties of 8-[2-chloro-3-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methyl-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?
8-[2-chloro-3-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methyl-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 758.68 g/mol, XLogP of 5.59, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-chloro-3-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methyl-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 166515310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).