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

C39H40ClN7O4 — CID 166515864

IUPAC8-[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
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CNC[C@@H]6CCC(=O)N6)cnc5c4)c3C)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C39H40ClN7O4/c1-23-29(24-15-16-47-34(17-24)43-20-26(39(47)50)19-42-22-28-11-14-36(49)45-28)5-3-6-30(23)31-7-4-8-32(37(31)40)33-12-9-25(38(46-33)51-2)18-41-21-27-10-13-35(48)44-27/h3-9,12,15-17,20,27-28,41-42H,10-11,13-14,18-19,21-22H2,1-2H3,(H,44,48)(H,45,49)/t27-,28-/m0/s1
InChIKeyNXLDDSXWEROFFY-NSOVKSMOSA-N
MW706.25 g/mol
LogP4.80
Rot. Bonds12

About 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

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 (PubChem CID 166515864) has the molecular formula C39H40ClN7O4 and a molecular weight of 706.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[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
PubChem CID166515864
Molecular FormulaC39H40ClN7O4
Molecular Weight706.25 g/mol
Exact Mass705.28
IUPAC Name8-[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
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CNC[C@@H]6CCC(=O)N6)cnc5c4)c3C)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C39H40ClN7O4/c1-23-29(24-15-16-47-34(17-24)43-20-26(39(47)50)19-42-22-28-11-14-36(49)45-28)5-3-6-30(23)31-7-4-8-32(37(31)40)33-12-9-25(38(46-33)51-2)18-41-21-27-10-13-35(48)44-27/h3-9,12,15-17,20,27-28,41-42H,10-11,13-14,18-19,21-22H2,1-2H3,(H,44,48)(H,45,49)/t27-,28-/m0/s1
InChIKeyNXLDDSXWEROFFY-NSOVKSMOSA-N
XLogP4.80
TPSA138.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.25
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

8-[3-[2-chloro-3-[6-ethoxy-5-[[[(2R)-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 166516419
8-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 170697159
8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[2-[(2R)-5-oxopyrrolidin-2-yl]ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 166515618
8-[3-[2-chloro-3-[6-fluoro-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 166693537
8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[[(2S)-2-hydroxypropyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 156822322
8-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxypropylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 166692632
8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[(1-hydroxycyclopropyl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 166516465
2-[[6-[2-chloro-3-[2-chloro-3-[4-oxo-3-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]acetic acid
CID 166693289
3-[[[(2R)-2-aminopropyl]amino]methyl]-8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]pyrido[1,2-a]pyrimidin-4-one
CID 166516186
8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[(1-hydroxycyclopropyl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 166516152
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-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 166692483

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CNC[C@@H]6CCC(=O)N6)cnc5c4)c3C)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of 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?
The InChIKey is NXLDDSXWEROFFY-NSOVKSMOSA-N. The full InChI is InChI=1S/C39H40ClN7O4/c1-23-29(24-15-16-47-34(17-24)43-20-26(39(47)50)19-42-22-28-11-14-36(49)45-28)5-3-6-30(23)31-7-4-8-32(37(31)40)33-12-9-25(38(46-33)51-2)18-41-21-27-10-13-35(48)44-27/h3-9,12,15-17,20,27-28,41-42H,10-11,13-14,18-19,21-22H2,1-2H3,(H,44,48)(H,45,49)/t27-,28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 706.25 g/mol, XLogP of 4.80, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166515864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).