(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3S,4R)-3-methyloxan-4-yl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

C35H39Cl2N7O4 — CID 139430058

IUPAC(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3S,4R)-3-methyloxan-4-yl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CN[C@@H]5CCOC[C@H]5C)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C35H39Cl2N7O4/c1-20-19-48-13-12-26(20)39-18-30-35(47-3)44-28(17-41-30)25-9-5-7-23(33(25)37)22-6-4-8-24(32(22)36)27-16-40-29(34(43-27)46-2)15-38-14-21-10-11-31(45)42-21/h4-9,16-17,20-21,26,38-39H,10-15,18-19H2,1-3H3,(H,42,45)/t20-,21+,26-/m1/s1
InChIKeyWFVXMDYXJWPISQ-YZIHRLCOSA-N
MW692.65 g/mol
LogP5.47
Rot. Bonds12

About (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3S,4R)-3-methyloxan-4-yl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3S,4R)-3-methyloxan-4-yl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 139430058) has the molecular formula C35H39Cl2N7O4 and a molecular weight of 692.65 g/mol. Its IUPAC name is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3S,4R)-3-methyloxan-4-yl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3S,4R)-3-methyloxan-4-yl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
PubChem CID139430058
Molecular FormulaC35H39Cl2N7O4
Molecular Weight692.65 g/mol
Exact Mass691.24
IUPAC Name(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3S,4R)-3-methyloxan-4-yl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CN[C@@H]5CCOC[C@H]5C)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C35H39Cl2N7O4/c1-20-19-48-13-12-26(20)39-18-30-35(47-3)44-28(17-41-30)25-9-5-7-23(33(25)37)22-6-4-8-24(32(22)36)27-16-40-29(34(43-27)46-2)15-38-14-21-10-11-31(45)42-21/h4-9,16-17,20-21,26,38-39H,10-15,18-19H2,1-3H3,(H,42,45)/t20-,21+,26-/m1/s1
InChIKeyWFVXMDYXJWPISQ-YZIHRLCOSA-N
XLogP5.47
TPSA132.41 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.65
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3S,4R)-3-methyloxan-4-yl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one with MolForge

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Related Compounds

(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[(cyclopentylmethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
CID 170232090
5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
CID 170233606
(5R)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
CID 139430246
(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(3-methoxycyclobutyl)amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
CID 139429473
(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[3-(methoxymethyl)cyclobutyl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
CID 139430054
5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[3-(oxolan-3-yl)pyrrolidin-1-yl]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
CID 170233206
(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3R)-5-oxopyrrolidin-3-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
CID 139429908
(5S)-5-[[[3-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-5-methylpyrrolo[2,3-b]pyrazin-7-yl]methylamino]methyl]pyrrolidin-2-one
CID 139430055
5-[[[5-[3-[3-[5-(azetidin-1-ylmethyl)-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
CID 170232703
2-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]-N-methylacetamide
CID 139430386
(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[(1S,3R)-3-(hydroxymethyl)cyclopentyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
CID 139429933
(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
CID 139457642

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3S,4R)-3-methyloxan-4-yl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3S,4R)-3-methyloxan-4-yl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (CID 139430058) is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3S,4R)-3-methyloxan-4-yl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3S,4R)-3-methyloxan-4-yl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3S,4R)-3-methyloxan-4-yl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4cnc(CN[C@@H]5CCOC[C@H]5C)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3S,4R)-3-methyloxan-4-yl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is WFVXMDYXJWPISQ-YZIHRLCOSA-N. The full InChI is InChI=1S/C35H39Cl2N7O4/c1-20-19-48-13-12-26(20)39-18-30-35(47-3)44-28(17-41-30)25-9-5-7-23(33(25)37)22-6-4-8-24(32(22)36)27-16-40-29(34(43-27)46-2)15-38-14-21-10-11-31(45)42-21/h4-9,16-17,20-21,26,38-39H,10-15,18-19H2,1-3H3,(H,42,45)/t20-,21+,26-/m1/s1.
What are the key properties of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3S,4R)-3-methyloxan-4-yl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?
(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3S,4R)-3-methyloxan-4-yl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 692.65 g/mol, XLogP of 5.47, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3S,4R)-3-methyloxan-4-yl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 139430058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).