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

C36H36Cl2N6O4 — CID 156822322

IUPAC8-[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
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CNC[C@H](C)O)cnc5c4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C36H36Cl2N6O4/c1-21(45)16-39-18-24-19-41-31-15-22(13-14-44(31)36(24)47)26-5-3-6-27(33(26)37)28-7-4-8-29(34(28)38)30-11-9-23(35(43-30)48-2)17-40-20-25-10-12-32(46)42-25/h3-9,11,13-15,19,21,25,39-40,45H,10,12,16-18,20H2,1-2H3,(H,42,46)/t21-,25-/m0/s1
InChIKeyPBSCFXGPOOYBER-OFVILXPXSA-N
MW687.63 g/mol
LogP5.24
Rot. Bonds12

About 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

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 (PubChem CID 156822322) has the molecular formula C36H36Cl2N6O4 and a molecular weight of 687.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[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
PubChem CID156822322
Molecular FormulaC36H36Cl2N6O4
Molecular Weight687.63 g/mol
Exact Mass686.22
IUPAC Name8-[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
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CNC[C@H](C)O)cnc5c4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C36H36Cl2N6O4/c1-21(45)16-39-18-24-19-41-31-15-22(13-14-44(31)36(24)47)26-5-3-6-27(33(26)37)28-7-4-8-29(34(28)38)30-11-9-23(35(43-30)48-2)17-40-20-25-10-12-32(46)42-25/h3-9,11,13-15,19,21,25,39-40,45H,10,12,16-18,20H2,1-2H3,(H,42,46)/t21-,25-/m0/s1
InChIKeyPBSCFXGPOOYBER-OFVILXPXSA-N
XLogP5.24
TPSA129.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.63
LogP ≤ 55.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[[(2S)-2-cyclopropyl-2-hydroxyethyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 166515763
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-[[[(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
4-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]-3-hydroxybutanamide
CID 166692908
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
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
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-[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-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[(1-hydroxycyclobutyl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 166515819
8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[(1-hydroxycyclobutyl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 166515924
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CNC[C@H](C)O)cnc5c4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of 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?
The InChIKey is PBSCFXGPOOYBER-OFVILXPXSA-N. The full InChI is InChI=1S/C36H36Cl2N6O4/c1-21(45)16-39-18-24-19-41-31-15-22(13-14-44(31)36(24)47)26-5-3-6-27(33(26)37)28-7-4-8-29(34(28)38)30-11-9-23(35(43-30)48-2)17-40-20-25-10-12-32(46)42-25/h3-9,11,13-15,19,21,25,39-40,45H,10,12,16-18,20H2,1-2H3,(H,42,46)/t21-,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 687.63 g/mol, XLogP of 5.24, 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-[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 is sourced from PubChem (CID 156822322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).