1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-(methylamino)pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl]azetidin-3-ol

C30H32Cl2N8O2 — CID 139430015

IUPAC1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-(methylamino)pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl]azetidin-3-ol
SMILESCNc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC(O)C5)c(NC)n4)c3Cl)c2Cl)cnc1CN1CC(O)C1
InChIInChI=1S/C30H32Cl2N8O2/c1-33-29-25(15-39-11-17(41)12-39)35-9-23(37-29)21-7-3-5-19(27(21)31)20-6-4-8-22(28(20)32)24-10-36-26(30(34-2)38-24)16-40-13-18(42)14-40/h3-10,17-18,41-42H,11-16H2,1-2H3,(H,33,37)(H,34,38)
InChIKeyAIGDXBNCKSKPSJ-UHFFFAOYSA-N
MW607.55 g/mol
LogP4.01
Rot. Bonds9

About 1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-(methylamino)pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl]azetidin-3-ol

1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-(methylamino)pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl]azetidin-3-ol (PubChem CID 139430015) has the molecular formula C30H32Cl2N8O2 and a molecular weight of 607.55 g/mol. Its IUPAC name is 1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-(methylamino)pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl]azetidin-3-ol.

Molecular Properties

Compound Name1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-(methylamino)pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl]azetidin-3-ol
PubChem CID139430015
Molecular FormulaC30H32Cl2N8O2
Molecular Weight607.55 g/mol
Exact Mass606.20
IUPAC Name1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-(methylamino)pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl]azetidin-3-ol
SMILESCNc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC(O)C5)c(NC)n4)c3Cl)c2Cl)cnc1CN1CC(O)C1
InChIInChI=1S/C30H32Cl2N8O2/c1-33-29-25(15-39-11-17(41)12-39)35-9-23(37-29)21-7-3-5-19(27(21)31)20-6-4-8-22(28(20)32)24-10-36-26(30(34-2)38-24)16-40-13-18(42)14-40/h3-10,17-18,41-42H,11-16H2,1-2H3,(H,33,37)(H,34,38)
InChIKeyAIGDXBNCKSKPSJ-UHFFFAOYSA-N
XLogP4.01
TPSA122.56 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.55
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-(methylamino)pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl]azetidin-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-[(3-hydroxyazetidin-1-yl)methyl]-6-(methylamino)pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl]azetidin-3-ol?
The IUPAC name of 1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-(methylamino)pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl]azetidin-3-ol (CID 139430015) is 1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-(methylamino)pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl]azetidin-3-ol.
What is the SMILES notation for 1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-(methylamino)pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl]azetidin-3-ol?
The canonical SMILES for 1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-(methylamino)pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl]azetidin-3-ol is CNc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC(O)C5)c(NC)n4)c3Cl)c2Cl)cnc1CN1CC(O)C1.
What is the InChIKey of 1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-(methylamino)pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl]azetidin-3-ol?
The InChIKey is AIGDXBNCKSKPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2N8O2/c1-33-29-25(15-39-11-17(41)12-39)35-9-23(37-29)21-7-3-5-19(27(21)31)20-6-4-8-22(28(20)32)24-10-36-26(30(34-2)38-24)16-40-13-18(42)14-40/h3-10,17-18,41-42H,11-16H2,1-2H3,(H,33,37)(H,34,38).
What are the key properties of 1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-(methylamino)pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl]azetidin-3-ol?
1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-(methylamino)pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl]azetidin-3-ol has a molecular weight of 607.55 g/mol, XLogP of 4.01, 9 rotatable bonds, 4 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-[(3-hydroxyazetidin-1-yl)methyl]-6-(methylamino)pyrazin-2-yl]phenyl]phenyl]-3-(methylamino)pyrazin-2-yl]methyl]azetidin-3-ol is sourced from PubChem (CID 139430015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).