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

C38H38Cl2N6O4 — CID 166515924

IUPAC8-[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
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CNCC6(O)CCC6)cnc5c4)c3Cl)c2Cl)ccc1CNC[C@H]1CCC(=O)N1
InChIInChI=1S/C38H38Cl2N6O4/c1-50-36-24(18-41-21-26-10-12-33(47)44-26)9-11-31(45-36)30-8-3-7-29(35(30)40)28-6-2-5-27(34(28)39)23-13-16-46-32(17-23)43-20-25(37(46)48)19-42-22-38(49)14-4-15-38/h2-3,5-9,11,13,16-17,20,26,41-42,49H,4,10,12,14-15,18-19,21-22H2,1H3,(H,44,47)/t26-/m1/s1
InChIKeyDGZWQMWANOMHPC-AREMUKBSSA-N
MW713.67 g/mol
LogP5.78
Rot. Bonds12

About 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

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 (PubChem CID 166515924) has the molecular formula C38H38Cl2N6O4 and a molecular weight of 713.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[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
PubChem CID166515924
Molecular FormulaC38H38Cl2N6O4
Molecular Weight713.67 g/mol
Exact Mass712.23
IUPAC Name8-[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
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CNCC6(O)CCC6)cnc5c4)c3Cl)c2Cl)ccc1CNC[C@H]1CCC(=O)N1
InChIInChI=1S/C38H38Cl2N6O4/c1-50-36-24(18-41-21-26-10-12-33(47)44-26)9-11-31(45-36)30-8-3-7-29(35(30)40)28-6-2-5-27(34(28)39)23-13-16-46-32(17-23)43-20-25(37(46)48)19-42-22-38(49)14-4-15-38/h2-3,5-9,11,13,16-17,20,26,41-42,49H,4,10,12,14-15,18-19,21-22H2,1H3,(H,44,47)/t26-/m1/s1
InChIKeyDGZWQMWANOMHPC-AREMUKBSSA-N
XLogP5.78
TPSA129.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.67
LogP ≤ 55.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 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-[[(1-hydroxycyclobutyl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 166515819
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-[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-[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-[[[(2S)-2-hydroxypropyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 156822322
8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[(3-methyloxetan-3-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 166692929
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-[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-[[[(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
2-[1-[[8-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylamino]cyclopropyl]acetic acid
CID 166515853

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1nc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(CNCC6(O)CCC6)cnc5c4)c3Cl)c2Cl)ccc1CNC[C@H]1CCC(=O)N1.
What is the InChIKey of 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?
The InChIKey is DGZWQMWANOMHPC-AREMUKBSSA-N. The full InChI is InChI=1S/C38H38Cl2N6O4/c1-50-36-24(18-41-21-26-10-12-33(47)44-26)9-11-31(45-36)30-8-3-7-29(35(30)40)28-6-2-5-27(34(28)39)23-13-16-46-32(17-23)43-20-25(37(46)48)19-42-22-38(49)14-4-15-38/h2-3,5-9,11,13,16-17,20,26,41-42,49H,4,10,12,14-15,18-19,21-22H2,1H3,(H,44,47)/t26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 713.67 g/mol, XLogP of 5.78, 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-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-[[(1-hydroxycyclobutyl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 166515924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).