N-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-pyrimidin-4-ylpyrrolidin-3-yl)amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-1-pyrimidin-4-ylpyrrolidin-3-amine

C42H42Cl2N10O2 — CID 146206795

IUPACN-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-pyrimidin-4-ylpyrrolidin-3-yl)amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-1-pyrimidin-4-ylpyrrolidin-3-amine
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc(CNC5CCN(c6ccncn6)C5)c(OC)n4)c3Cl)c2Cl)ccc1CNC1CCN(c2ccncn2)C1
InChIInChI=1S/C42H42Cl2N10O2/c1-55-41-27(21-47-29-15-19-53(23-29)37-13-17-45-25-49-37)9-11-35(51-41)33-7-3-5-31(39(33)43)32-6-4-8-34(40(32)44)36-12-10-28(42(52-36)56-2)22-48-30-16-20-54(24-30)38-14-18-46-26-50-38/h3-14,17-18,25-26,29-30,47-48H,15-16,19-24H2,1-2H3
InChIKeyWWJFXUASWFZVFJ-UHFFFAOYSA-N
MW789.77 g/mol
LogP7.12
Rot. Bonds13

About N-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-pyrimidin-4-ylpyrrolidin-3-yl)amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-1-pyrimidin-4-ylpyrrolidin-3-amine

N-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-pyrimidin-4-ylpyrrolidin-3-yl)amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-1-pyrimidin-4-ylpyrrolidin-3-amine (PubChem CID 146206795) has the molecular formula C42H42Cl2N10O2 and a molecular weight of 789.77 g/mol. Its IUPAC name is N-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-pyrimidin-4-ylpyrrolidin-3-yl)amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-1-pyrimidin-4-ylpyrrolidin-3-amine.

Molecular Properties

Compound NameN-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-pyrimidin-4-ylpyrrolidin-3-yl)amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-1-pyrimidin-4-ylpyrrolidin-3-amine
PubChem CID146206795
Molecular FormulaC42H42Cl2N10O2
Molecular Weight789.77 g/mol
Exact Mass788.29
IUPAC NameN-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-pyrimidin-4-ylpyrrolidin-3-yl)amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-1-pyrimidin-4-ylpyrrolidin-3-amine
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc(CNC5CCN(c6ccncn6)C5)c(OC)n4)c3Cl)c2Cl)ccc1CNC1CCN(c2ccncn2)C1
InChIInChI=1S/C42H42Cl2N10O2/c1-55-41-27(21-47-29-15-19-53(23-29)37-13-17-45-25-49-37)9-11-35(51-41)33-7-3-5-31(39(33)43)32-6-4-8-34(40(32)44)36-12-10-28(42(52-36)56-2)22-48-30-16-20-54(24-30)38-14-18-46-26-50-38/h3-14,17-18,25-26,29-30,47-48H,15-16,19-24H2,1-2H3
InChIKeyWWJFXUASWFZVFJ-UHFFFAOYSA-N
XLogP7.12
TPSA126.34 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500789.77
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-pyrimidin-4-ylpyrrolidin-3-yl)amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-1-pyrimidin-4-ylpyrrolidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-pyrimidin-4-ylpyrrolidin-3-yl)amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-1-pyrimidin-4-ylpyrrolidin-3-amine?
The IUPAC name of N-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-pyrimidin-4-ylpyrrolidin-3-yl)amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-1-pyrimidin-4-ylpyrrolidin-3-amine (CID 146206795) is N-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-pyrimidin-4-ylpyrrolidin-3-yl)amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-1-pyrimidin-4-ylpyrrolidin-3-amine.
What is the SMILES notation for N-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-pyrimidin-4-ylpyrrolidin-3-yl)amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-1-pyrimidin-4-ylpyrrolidin-3-amine?
The canonical SMILES for N-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-pyrimidin-4-ylpyrrolidin-3-yl)amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-1-pyrimidin-4-ylpyrrolidin-3-amine is COc1nc(-c2cccc(-c3cccc(-c4ccc(CNC5CCN(c6ccncn6)C5)c(OC)n4)c3Cl)c2Cl)ccc1CNC1CCN(c2ccncn2)C1.
What is the InChIKey of N-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-pyrimidin-4-ylpyrrolidin-3-yl)amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-1-pyrimidin-4-ylpyrrolidin-3-amine?
The InChIKey is WWJFXUASWFZVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42Cl2N10O2/c1-55-41-27(21-47-29-15-19-53(23-29)37-13-17-45-25-49-37)9-11-35(51-41)33-7-3-5-31(39(33)43)32-6-4-8-34(40(32)44)36-12-10-28(42(52-36)56-2)22-48-30-16-20-54(24-30)38-14-18-46-26-50-38/h3-14,17-18,25-26,29-30,47-48H,15-16,19-24H2,1-2H3.
What are the key properties of N-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-pyrimidin-4-ylpyrrolidin-3-yl)amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-1-pyrimidin-4-ylpyrrolidin-3-amine?
N-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-pyrimidin-4-ylpyrrolidin-3-yl)amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-1-pyrimidin-4-ylpyrrolidin-3-amine has a molecular weight of 789.77 g/mol, XLogP of 7.12, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-pyrimidin-4-ylpyrrolidin-3-yl)amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-1-pyrimidin-4-ylpyrrolidin-3-amine is sourced from PubChem (CID 146206795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).