1-[[6-[2-chloro-3-[2-chloro-3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-3-methylazetidin-3-ol

C31H30Cl2N6O3 — CID 139429536

IUPAC1-[[6-[2-chloro-3-[2-chloro-3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-3-methylazetidin-3-ol
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(C5=NCCN5)c(OC)n4)c3Cl)c2Cl)ccc1CN1CC(C)(O)C1
InChIInChI=1S/C31H30Cl2N6O3/c1-31(40)16-39(17-31)15-18-10-11-23(37-29(18)41-2)21-8-4-6-19(25(21)32)20-7-5-9-22(26(20)33)24-14-36-27(30(38-24)42-3)28-34-12-13-35-28/h4-11,14,40H,12-13,15-17H2,1-3H3,(H,34,35)
InChIKeyBZISQFQHCPXOLT-UHFFFAOYSA-N
MW605.53 g/mol
LogP5.11
Rot. Bonds8

About 1-[[6-[2-chloro-3-[2-chloro-3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-3-methylazetidin-3-ol

1-[[6-[2-chloro-3-[2-chloro-3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-3-methylazetidin-3-ol (PubChem CID 139429536) has the molecular formula C31H30Cl2N6O3 and a molecular weight of 605.53 g/mol. Its IUPAC name is 1-[[6-[2-chloro-3-[2-chloro-3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-3-methylazetidin-3-ol.

Molecular Properties

Compound Name1-[[6-[2-chloro-3-[2-chloro-3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-3-methylazetidin-3-ol
PubChem CID139429536
Molecular FormulaC31H30Cl2N6O3
Molecular Weight605.53 g/mol
Exact Mass604.18
IUPAC Name1-[[6-[2-chloro-3-[2-chloro-3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-3-methylazetidin-3-ol
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(C5=NCCN5)c(OC)n4)c3Cl)c2Cl)ccc1CN1CC(C)(O)C1
InChIInChI=1S/C31H30Cl2N6O3/c1-31(40)16-39(17-31)15-18-10-11-23(37-29(18)41-2)21-8-4-6-19(25(21)32)20-7-5-9-22(26(20)33)24-14-36-27(30(38-24)42-3)28-34-12-13-35-28/h4-11,14,40H,12-13,15-17H2,1-3H3,(H,34,35)
InChIKeyBZISQFQHCPXOLT-UHFFFAOYSA-N
XLogP5.11
TPSA104.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.53
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[[6-[2-chloro-3-[2-chloro-3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-3-methylazetidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-[2-chloro-3-[2-chloro-3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-3-methylazetidin-3-ol?
The IUPAC name of 1-[[6-[2-chloro-3-[2-chloro-3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-3-methylazetidin-3-ol (CID 139429536) is 1-[[6-[2-chloro-3-[2-chloro-3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-3-methylazetidin-3-ol.
What is the SMILES notation for 1-[[6-[2-chloro-3-[2-chloro-3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-3-methylazetidin-3-ol?
The canonical SMILES for 1-[[6-[2-chloro-3-[2-chloro-3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-3-methylazetidin-3-ol is COc1nc(-c2cccc(-c3cccc(-c4cnc(C5=NCCN5)c(OC)n4)c3Cl)c2Cl)ccc1CN1CC(C)(O)C1.
What is the InChIKey of 1-[[6-[2-chloro-3-[2-chloro-3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-3-methylazetidin-3-ol?
The InChIKey is BZISQFQHCPXOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Cl2N6O3/c1-31(40)16-39(17-31)15-18-10-11-23(37-29(18)41-2)21-8-4-6-19(25(21)32)20-7-5-9-22(26(20)33)24-14-36-27(30(38-24)42-3)28-34-12-13-35-28/h4-11,14,40H,12-13,15-17H2,1-3H3,(H,34,35).
What are the key properties of 1-[[6-[2-chloro-3-[2-chloro-3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-3-methylazetidin-3-ol?
1-[[6-[2-chloro-3-[2-chloro-3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-3-methylazetidin-3-ol has a molecular weight of 605.53 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[2-chloro-3-[2-chloro-3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-3-methylazetidin-3-ol is sourced from PubChem (CID 139429536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).