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

C36H33Cl2N7O4 — CID 166515801

IUPAC8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3R)-5-oxopyrrolidin-3-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CN[C@@H]6CNC(=O)C6)cnc5c4)c3Cl)c2Cl)ccc1CN[C@H]1CNC(=O)C1
InChIInChI=1S/C36H33Cl2N7O4/c1-49-35-21(15-39-23-13-31(46)42-18-23)8-9-29(44-35)28-7-3-6-27(34(28)38)26-5-2-4-25(33(26)37)20-10-11-45-30(12-20)41-17-22(36(45)48)16-40-24-14-32(47)43-19-24/h2-12,17,23-24,39-40H,13-16,18-19H2,1H3,(H,42,46)(H,43,47)/t23-,24+/m1/s1
InChIKeyYYUCWLQWDOYTTR-RPWUZVMVSA-N
MW698.61 g/mol
LogP4.36
Rot. Bonds10

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

8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3R)-5-oxopyrrolidin-3-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 166515801) has the molecular formula C36H33Cl2N7O4 and a molecular weight of 698.61 g/mol. Its IUPAC name is 8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3R)-5-oxopyrrolidin-3-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3R)-5-oxopyrrolidin-3-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID166515801
Molecular FormulaC36H33Cl2N7O4
Molecular Weight698.61 g/mol
Exact Mass697.20
IUPAC Name8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3R)-5-oxopyrrolidin-3-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CN[C@@H]6CNC(=O)C6)cnc5c4)c3Cl)c2Cl)ccc1CN[C@H]1CNC(=O)C1
InChIInChI=1S/C36H33Cl2N7O4/c1-49-35-21(15-39-23-13-31(46)42-18-23)8-9-29(44-35)28-7-3-6-27(34(28)38)26-5-2-4-25(33(26)37)20-10-11-45-30(12-20)41-17-22(36(45)48)16-40-24-14-32(47)43-19-24/h2-12,17,23-24,39-40H,13-16,18-19H2,1H3,(H,42,46)(H,43,47)/t23-,24+/m1/s1
InChIKeyYYUCWLQWDOYTTR-RPWUZVMVSA-N
XLogP4.36
TPSA138.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.61
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Related Compounds

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-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-[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-[[[(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-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[2-(1,2,4-triazol-4-yl)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 166516339
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-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[(2-methoxy-2-methylpropyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 166693462

Frequently Asked Questions

What is the IUPAC name of 8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3R)-5-oxopyrrolidin-3-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3R)-5-oxopyrrolidin-3-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 166515801) is 8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3R)-5-oxopyrrolidin-3-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[[(3S)-5-oxopyrrolidin-3-yl]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-[[[(3R)-5-oxopyrrolidin-3-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3R)-5-oxopyrrolidin-3-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one is COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CN[C@@H]6CNC(=O)C6)cnc5c4)c3Cl)c2Cl)ccc1CN[C@H]1CNC(=O)C1.
What is the InChIKey of 8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3R)-5-oxopyrrolidin-3-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is YYUCWLQWDOYTTR-RPWUZVMVSA-N. The full InChI is InChI=1S/C36H33Cl2N7O4/c1-49-35-21(15-39-23-13-31(46)42-18-23)8-9-29(44-35)28-7-3-6-27(34(28)38)26-5-2-4-25(33(26)37)20-10-11-45-30(12-20)41-17-22(36(45)48)16-40-24-14-32(47)43-19-24/h2-12,17,23-24,39-40H,13-16,18-19H2,1H3,(H,42,46)(H,43,47)/t23-,24+/m1/s1.
What are the key properties of 8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3R)-5-oxopyrrolidin-3-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one?
8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3R)-5-oxopyrrolidin-3-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 698.61 g/mol, XLogP of 4.36, 10 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-[[[(3R)-5-oxopyrrolidin-3-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 166515801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).