1-[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-methylpyrazol-4-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine

C36H36Cl2N8O2 — CID 146206751

IUPAC1-[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-methylpyrazol-4-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc(CNCc5cnn(C)c5)c(OC)n4)c3Cl)c2Cl)ccc1CNCc1cnn(C)c1
InChIInChI=1S/C36H36Cl2N8O2/c1-45-21-23(17-41-45)15-39-19-25-11-13-31(43-35(25)47-3)29-9-5-7-27(33(29)37)28-8-6-10-30(34(28)38)32-14-12-26(36(44-32)48-4)20-40-16-24-18-42-46(2)22-24/h5-14,17-18,21-22,39-40H,15-16,19-20H2,1-4H3
InChIKeyYOFFQFCTMDRALM-UHFFFAOYSA-N
MW683.64 g/mol
LogP6.85
Rot. Bonds13

About 1-[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-methylpyrazol-4-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine

1-[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-methylpyrazol-4-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine (PubChem CID 146206751) has the molecular formula C36H36Cl2N8O2 and a molecular weight of 683.64 g/mol. Its IUPAC name is 1-[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-methylpyrazol-4-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-methylpyrazol-4-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine
PubChem CID146206751
Molecular FormulaC36H36Cl2N8O2
Molecular Weight683.64 g/mol
Exact Mass682.23
IUPAC Name1-[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-methylpyrazol-4-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc(CNCc5cnn(C)c5)c(OC)n4)c3Cl)c2Cl)ccc1CNCc1cnn(C)c1
InChIInChI=1S/C36H36Cl2N8O2/c1-45-21-23(17-41-45)15-39-19-25-11-13-31(43-35(25)47-3)29-9-5-7-27(33(29)37)28-8-6-10-30(34(28)38)32-14-12-26(36(44-32)48-4)20-40-16-24-18-42-46(2)22-24/h5-14,17-18,21-22,39-40H,15-16,19-20H2,1-4H3
InChIKeyYOFFQFCTMDRALM-UHFFFAOYSA-N
XLogP6.85
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.64
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-methylpyrazol-4-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-methylpyrazol-4-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine?
The IUPAC name of 1-[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-methylpyrazol-4-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine (CID 146206751) is 1-[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-methylpyrazol-4-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-methylpyrazol-4-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-methylpyrazol-4-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine is COc1nc(-c2cccc(-c3cccc(-c4ccc(CNCc5cnn(C)c5)c(OC)n4)c3Cl)c2Cl)ccc1CNCc1cnn(C)c1.
What is the InChIKey of 1-[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-methylpyrazol-4-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine?
The InChIKey is YOFFQFCTMDRALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36Cl2N8O2/c1-45-21-23(17-41-45)15-39-19-25-11-13-31(43-35(25)47-3)29-9-5-7-27(33(29)37)28-8-6-10-30(34(28)38)32-14-12-26(36(44-32)48-4)20-40-16-24-18-42-46(2)22-24/h5-14,17-18,21-22,39-40H,15-16,19-20H2,1-4H3.
What are the key properties of 1-[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-methylpyrazol-4-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine?
1-[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-methylpyrazol-4-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine has a molecular weight of 683.64 g/mol, XLogP of 6.85, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-methylpyrazol-4-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 146206751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).