2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-cyclopropyloxy-5-[[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]propan-2-ol

C39H45Cl2N5O4 — CID 139430041

IUPAC2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-cyclopropyloxy-5-[[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]propan-2-ol
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC(C(C)(C)O)C5)c(OC5CC5)n4)c3Cl)c2Cl)ccc1CN1CC(C(C)(C)O)C1
InChIInChI=1S/C39H45Cl2N5O4/c1-38(2,47)24-18-45(19-24)17-23-12-15-31(43-36(23)49-5)29-10-6-8-27(34(29)40)28-9-7-11-30(35(28)41)32-16-42-33(37(44-32)50-26-13-14-26)22-46-20-25(21-46)39(3,4)48/h6-12,15-16,24-26,47-48H,13-14,17-22H2,1-5H3
InChIKeyWBDZZVIONLCSCG-UHFFFAOYSA-N
MW718.73 g/mol
LogP7.13
Rot. Bonds12

About 2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-cyclopropyloxy-5-[[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]propan-2-ol

2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-cyclopropyloxy-5-[[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]propan-2-ol (PubChem CID 139430041) has the molecular formula C39H45Cl2N5O4 and a molecular weight of 718.73 g/mol. Its IUPAC name is 2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-cyclopropyloxy-5-[[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-cyclopropyloxy-5-[[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]propan-2-ol
PubChem CID139430041
Molecular FormulaC39H45Cl2N5O4
Molecular Weight718.73 g/mol
Exact Mass717.28
IUPAC Name2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-cyclopropyloxy-5-[[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]propan-2-ol
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC(C(C)(C)O)C5)c(OC5CC5)n4)c3Cl)c2Cl)ccc1CN1CC(C(C)(C)O)C1
InChIInChI=1S/C39H45Cl2N5O4/c1-38(2,47)24-18-45(19-24)17-23-12-15-31(43-36(23)49-5)29-10-6-8-27(34(29)40)28-9-7-11-30(35(28)41)32-16-42-33(37(44-32)50-26-13-14-26)22-46-20-25(21-46)39(3,4)48/h6-12,15-16,24-26,47-48H,13-14,17-22H2,1-5H3
InChIKeyWBDZZVIONLCSCG-UHFFFAOYSA-N
XLogP7.13
TPSA104.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.73
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-cyclopropyloxy-5-[[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-cyclopropyloxy-5-[[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]propan-2-ol?
The IUPAC name of 2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-cyclopropyloxy-5-[[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]propan-2-ol (CID 139430041) is 2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-cyclopropyloxy-5-[[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]propan-2-ol.
What is the SMILES notation for 2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-cyclopropyloxy-5-[[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]propan-2-ol?
The canonical SMILES for 2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-cyclopropyloxy-5-[[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]propan-2-ol is COc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC(C(C)(C)O)C5)c(OC5CC5)n4)c3Cl)c2Cl)ccc1CN1CC(C(C)(C)O)C1.
What is the InChIKey of 2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-cyclopropyloxy-5-[[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]propan-2-ol?
The InChIKey is WBDZZVIONLCSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45Cl2N5O4/c1-38(2,47)24-18-45(19-24)17-23-12-15-31(43-36(23)49-5)29-10-6-8-27(34(29)40)28-9-7-11-30(35(28)41)32-16-42-33(37(44-32)50-26-13-14-26)22-46-20-25(21-46)39(3,4)48/h6-12,15-16,24-26,47-48H,13-14,17-22H2,1-5H3.
What are the key properties of 2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-cyclopropyloxy-5-[[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]propan-2-ol?
2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-cyclopropyloxy-5-[[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]propan-2-ol has a molecular weight of 718.73 g/mol, XLogP of 7.13, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[6-[2-chloro-3-[2-chloro-3-[6-cyclopropyloxy-5-[[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]propan-2-ol is sourced from PubChem (CID 139430041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).