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

C39H39ClN6O3 — CID 168723367

IUPAC8-[3-[2-chloro-3-[4-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2-methylphenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1c(-c2ccn3c(=O)c(CNC[C@@H]4CCC(=O)N4)cnc3c2)cccc1-c1cccc(-c2ccc(CNC[C@H]3CCC(=O)N3)cc2)c1Cl
InChIInChI=1S/C39H39ClN6O3/c1-24-31(27-16-17-46-35(18-27)43-21-28(39(46)49)20-42-23-30-13-15-37(48)45-30)4-2-5-32(24)34-7-3-6-33(38(34)40)26-10-8-25(9-11-26)19-41-22-29-12-14-36(47)44-29/h2-11,16-18,21,29-30,41-42H,12-15,19-20,22-23H2,1H3,(H,44,47)(H,45,48)/t29-,30+/m1/s1
InChIKeyOHKMLGFKQOAALK-IHLOFXLRSA-N
MW675.23 g/mol
LogP5.39
Rot. Bonds11

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

8-[3-[2-chloro-3-[4-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2-methylphenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 168723367) has the molecular formula C39H39ClN6O3 and a molecular weight of 675.23 g/mol. Its IUPAC name is 8-[3-[2-chloro-3-[4-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]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-[4-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2-methylphenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID168723367
Molecular FormulaC39H39ClN6O3
Molecular Weight675.23 g/mol
Exact Mass674.28
IUPAC Name8-[3-[2-chloro-3-[4-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2-methylphenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1c(-c2ccn3c(=O)c(CNC[C@@H]4CCC(=O)N4)cnc3c2)cccc1-c1cccc(-c2ccc(CNC[C@H]3CCC(=O)N3)cc2)c1Cl
InChIInChI=1S/C39H39ClN6O3/c1-24-31(27-16-17-46-35(18-27)43-21-28(39(46)49)20-42-23-30-13-15-37(48)45-30)4-2-5-32(24)34-7-3-6-33(38(34)40)26-10-8-25(9-11-26)19-41-22-29-12-14-36(47)44-29/h2-11,16-18,21,29-30,41-42H,12-15,19-20,22-23H2,1H3,(H,44,47)(H,45,48)/t29-,30+/m1/s1
InChIKeyOHKMLGFKQOAALK-IHLOFXLRSA-N
XLogP5.39
TPSA116.63 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.23
LogP ≤ 55.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 8-[3-[2-chloro-3-[4-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]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-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-[3-[2-chloro-3-[4-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 166515425
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
8-[2-chloro-3-[2-chloro-3-[1-methyl-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]indol-6-yl]phenyl]phenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 166516240
8-[3-[2-chloro-3-[6-(ethylamino)-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 166693627
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-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 170697762
1-[(2S)-5-[2-chloro-3-[2-methyl-3-[4-oxo-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2,3-dihydro-1H-inden-2-yl]pyrrolidine-2-carboxamide
CID 168723253
(2R)-N-[(2R)-5-[2-chloro-3-[2-methyl-3-[4-oxo-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-8-yl]phenyl]phenyl]-2,3-dihydro-1H-inden-2-yl]pyrrolidine-2-carboxamide
CID 166516516
8-[3-[2-chloro-3-[6-chloro-5-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 166692833
8-[2-chloro-3-[2-chloro-3-[6-(methylamino)-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 156822525
8-[3-[6-chloro-5-methoxy-5-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]-2-methylphenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 168723385

Frequently Asked Questions

What is the IUPAC name of 8-[3-[2-chloro-3-[4-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]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-[4-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2-methylphenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 168723367) is 8-[3-[2-chloro-3-[4-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]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-[4-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]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-[4-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2-methylphenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one is Cc1c(-c2ccn3c(=O)c(CNC[C@@H]4CCC(=O)N4)cnc3c2)cccc1-c1cccc(-c2ccc(CNC[C@H]3CCC(=O)N3)cc2)c1Cl.
What is the InChIKey of 8-[3-[2-chloro-3-[4-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2-methylphenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is OHKMLGFKQOAALK-IHLOFXLRSA-N. The full InChI is InChI=1S/C39H39ClN6O3/c1-24-31(27-16-17-46-35(18-27)43-21-28(39(46)49)20-42-23-30-13-15-37(48)45-30)4-2-5-32(24)34-7-3-6-33(38(34)40)26-10-8-25(9-11-26)19-41-22-29-12-14-36(47)44-29/h2-11,16-18,21,29-30,41-42H,12-15,19-20,22-23H2,1H3,(H,44,47)(H,45,48)/t29-,30+/m1/s1.
What are the key properties of 8-[3-[2-chloro-3-[4-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2-methylphenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?
8-[3-[2-chloro-3-[4-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2-methylphenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 675.23 g/mol, XLogP of 5.39, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[2-chloro-3-[4-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]-2-methylphenyl]-3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 168723367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).