(3R)-N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-methylsulfonylpyrrolidin-3-amine

C34H40Cl2N8O6S2 — CID 139430213

IUPAC(3R)-N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-methylsulfonylpyrrolidin-3-amine
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CN[C@@H]5CCN(S(C)(=O)=O)C5)c(OC)n4)c3Cl)c2Cl)cnc1CN[C@@H]1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C34H40Cl2N8O6S2/c1-49-33-29(17-37-21-11-13-43(19-21)51(3,45)46)39-15-27(41-33)25-9-5-7-23(31(25)35)24-8-6-10-26(32(24)36)28-16-40-30(34(42-28)50-2)18-38-22-12-14-44(20-22)52(4,47)48/h5-10,15-16,21-22,37-38H,11-14,17-20H2,1-4H3/t21-,22-/m1/s1
InChIKeyVHMHISXEBWKVIA-FGZHOGPDSA-N
MW791.78 g/mol
LogP3.84
Rot. Bonds13

About (3R)-N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-methylsulfonylpyrrolidin-3-amine

(3R)-N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-methylsulfonylpyrrolidin-3-amine (PubChem CID 139430213) has the molecular formula C34H40Cl2N8O6S2 and a molecular weight of 791.78 g/mol. Its IUPAC name is (3R)-N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-methylsulfonylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R)-N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-methylsulfonylpyrrolidin-3-amine
PubChem CID139430213
Molecular FormulaC34H40Cl2N8O6S2
Molecular Weight791.78 g/mol
Exact Mass790.19
IUPAC Name(3R)-N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-methylsulfonylpyrrolidin-3-amine
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CN[C@@H]5CCN(S(C)(=O)=O)C5)c(OC)n4)c3Cl)c2Cl)cnc1CN[C@@H]1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C34H40Cl2N8O6S2/c1-49-33-29(17-37-21-11-13-43(19-21)51(3,45)46)39-15-27(41-33)25-9-5-7-23(31(25)35)24-8-6-10-26(32(24)36)28-16-40-30(34(42-28)50-2)18-38-22-12-14-44(20-22)52(4,47)48/h5-10,15-16,21-22,37-38H,11-14,17-20H2,1-4H3/t21-,22-/m1/s1
InChIKeyVHMHISXEBWKVIA-FGZHOGPDSA-N
XLogP3.84
TPSA168.84 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.78
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (3R)-N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-methylsulfonylpyrrolidin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[5-[2-chloro-3-[2-chloro-3-[5-[(cyclobutylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]cyclobutanamine
CID 170231781
N-[1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(methanesulfonamido)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]methanesulfonamide
CID 139429523
[3-[2-[5-[2-chloro-3-[2-chloro-3-[5-[[[3-(hydroxymethyl)cyclobutyl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]ethyl]cyclobutyl]methanol
CID 159119544
5-[[[5-[3-[3-[5-[[(1-acetylazetidin-3-yl)amino]methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one;ethane
CID 166130524
(3S)-N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[2-[(3S)-oxolan-3-yl]ethyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]oxolan-3-amine
CID 159725548
5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methoxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxy-2-[(3-methoxyazetidin-1-yl)methyl]pyrazine
CID 139429863
(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
1-[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]-N-methylmethanamine
CID 170227009
(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
2-[1-[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]pyrrolidin-3-yl]propan-2-ol
CID 139457771
(3S,4S)-4-[[5-[2-chloro-3-(2-methylphenyl)phenyl]-3-methoxypyrazin-2-yl]methylamino]oxan-3-ol
CID 177216591

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-methylsulfonylpyrrolidin-3-amine?
The IUPAC name of (3R)-N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-methylsulfonylpyrrolidin-3-amine (CID 139430213) is (3R)-N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-methylsulfonylpyrrolidin-3-amine.
What is the SMILES notation for (3R)-N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-methylsulfonylpyrrolidin-3-amine?
The canonical SMILES for (3R)-N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-methylsulfonylpyrrolidin-3-amine is COc1nc(-c2cccc(-c3cccc(-c4cnc(CN[C@@H]5CCN(S(C)(=O)=O)C5)c(OC)n4)c3Cl)c2Cl)cnc1CN[C@@H]1CCN(S(C)(=O)=O)C1.
What is the InChIKey of (3R)-N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-methylsulfonylpyrrolidin-3-amine?
The InChIKey is VHMHISXEBWKVIA-FGZHOGPDSA-N. The full InChI is InChI=1S/C34H40Cl2N8O6S2/c1-49-33-29(17-37-21-11-13-43(19-21)51(3,45)46)39-15-27(41-33)25-9-5-7-23(31(25)35)24-8-6-10-26(32(24)36)28-16-40-30(34(42-28)50-2)18-38-22-12-14-44(20-22)52(4,47)48/h5-10,15-16,21-22,37-38H,11-14,17-20H2,1-4H3/t21-,22-/m1/s1.
What are the key properties of (3R)-N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-methylsulfonylpyrrolidin-3-amine?
(3R)-N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-methylsulfonylpyrrolidin-3-amine has a molecular weight of 791.78 g/mol, XLogP of 3.84, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-methylsulfonylpyrrolidin-3-amine is sourced from PubChem (CID 139430213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).