1-[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-ol

C33H36Cl2N6O4 — CID 139429452

IUPAC1-[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-ol
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC(C)(O)C5)c(OC)n4)c3Cl)c2Cl)cnc1CN1CC[C@@H](CO)C1
InChIInChI=1S/C33H36Cl2N6O4/c1-33(43)18-41(19-33)16-28-32(45-3)39-26(13-37-28)24-9-5-7-22(30(24)35)21-6-4-8-23(29(21)34)25-12-36-27(31(38-25)44-2)15-40-11-10-20(14-40)17-42/h4-9,12-13,20,42-43H,10-11,14-19H2,1-3H3/t20-/m1/s1
InChIKeyHCEIASWRTUUJNK-HXUWFJFHSA-N
MW651.60 g/mol
LogP4.97
Rot. Bonds10

About 1-[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-ol

1-[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-ol (PubChem CID 139429452) has the molecular formula C33H36Cl2N6O4 and a molecular weight of 651.60 g/mol. Its IUPAC name is 1-[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-ol.

Molecular Properties

Compound Name1-[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-ol
PubChem CID139429452
Molecular FormulaC33H36Cl2N6O4
Molecular Weight651.60 g/mol
Exact Mass650.22
IUPAC Name1-[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-ol
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC(C)(O)C5)c(OC)n4)c3Cl)c2Cl)cnc1CN1CC[C@@H](CO)C1
InChIInChI=1S/C33H36Cl2N6O4/c1-33(43)18-41(19-33)16-28-32(45-3)39-26(13-37-28)24-9-5-7-22(30(24)35)21-6-4-8-23(29(21)34)25-12-36-27(31(38-25)44-2)15-40-11-10-20(14-40)17-42/h4-9,12-13,20,42-43H,10-11,14-19H2,1-3H3/t20-/m1/s1
InChIKeyHCEIASWRTUUJNK-HXUWFJFHSA-N
XLogP4.97
TPSA116.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.60
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-ol?
The IUPAC name of 1-[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-ol (CID 139429452) is 1-[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-ol.
What is the SMILES notation for 1-[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-ol?
The canonical SMILES for 1-[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-ol is COc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC(C)(O)C5)c(OC)n4)c3Cl)c2Cl)cnc1CN1CC[C@@H](CO)C1.
What is the InChIKey of 1-[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-ol?
The InChIKey is HCEIASWRTUUJNK-HXUWFJFHSA-N. The full InChI is InChI=1S/C33H36Cl2N6O4/c1-33(43)18-41(19-33)16-28-32(45-3)39-26(13-37-28)24-9-5-7-22(30(24)35)21-6-4-8-23(29(21)34)25-12-36-27(31(38-25)44-2)15-40-11-10-20(14-40)17-42/h4-9,12-13,20,42-43H,10-11,14-19H2,1-3H3/t20-/m1/s1.
What are the key properties of 1-[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-ol?
1-[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-ol has a molecular weight of 651.60 g/mol, XLogP of 4.97, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-ol is sourced from PubChem (CID 139429452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).