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

C42H42Cl2N10O2 — CID 146206903

IUPACN-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-pyrimidin-5-ylpyrrolidin-3-yl)amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-1-pyrimidin-5-ylpyrrolidin-3-amine
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc(CNC5CCN(c6cncnc6)C5)c(OC)n4)c3Cl)c2Cl)ccc1CNC1CCN(c2cncnc2)C1
InChIInChI=1S/C42H42Cl2N10O2/c1-55-41-27(17-49-29-13-15-53(23-29)31-19-45-25-46-20-31)9-11-37(51-41)35-7-3-5-33(39(35)43)34-6-4-8-36(40(34)44)38-12-10-28(42(52-38)56-2)18-50-30-14-16-54(24-30)32-21-47-26-48-22-32/h3-12,19-22,25-26,29-30,49-50H,13-18,23-24H2,1-2H3
InChIKeyISGUYKBQIDOWCK-UHFFFAOYSA-N
MW789.77 g/mol
LogP7.12
Rot. Bonds13

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

N-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-pyrimidin-5-ylpyrrolidin-3-yl)amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-1-pyrimidin-5-ylpyrrolidin-3-amine (PubChem CID 146206903) 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-5-ylpyrrolidin-3-yl)amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-1-pyrimidin-5-ylpyrrolidin-3-amine.

Molecular Properties

Compound NameN-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-pyrimidin-5-ylpyrrolidin-3-yl)amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-1-pyrimidin-5-ylpyrrolidin-3-amine
PubChem CID146206903
Molecular FormulaC42H42Cl2N10O2
Molecular Weight789.77 g/mol
Exact Mass788.29
IUPAC NameN-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-pyrimidin-5-ylpyrrolidin-3-yl)amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-1-pyrimidin-5-ylpyrrolidin-3-amine
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc(CNC5CCN(c6cncnc6)C5)c(OC)n4)c3Cl)c2Cl)ccc1CNC1CCN(c2cncnc2)C1
InChIInChI=1S/C42H42Cl2N10O2/c1-55-41-27(17-49-29-13-15-53(23-29)31-19-45-25-46-20-31)9-11-37(51-41)35-7-3-5-33(39(35)43)34-6-4-8-36(40(34)44)38-12-10-28(42(52-38)56-2)18-50-30-14-16-54(24-30)32-21-47-26-48-22-32/h3-12,19-22,25-26,29-30,49-50H,13-18,23-24H2,1-2H3
InChIKeyISGUYKBQIDOWCK-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-5-ylpyrrolidin-3-yl)amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-1-pyrimidin-5-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-5-ylpyrrolidin-3-yl)amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-1-pyrimidin-5-ylpyrrolidin-3-amine?
The IUPAC name of N-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-pyrimidin-5-ylpyrrolidin-3-yl)amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-1-pyrimidin-5-ylpyrrolidin-3-amine (CID 146206903) is N-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-pyrimidin-5-ylpyrrolidin-3-yl)amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-1-pyrimidin-5-ylpyrrolidin-3-amine.
What is the SMILES notation for N-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-pyrimidin-5-ylpyrrolidin-3-yl)amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-1-pyrimidin-5-ylpyrrolidin-3-amine?
The canonical SMILES for N-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-pyrimidin-5-ylpyrrolidin-3-yl)amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-1-pyrimidin-5-ylpyrrolidin-3-amine is COc1nc(-c2cccc(-c3cccc(-c4ccc(CNC5CCN(c6cncnc6)C5)c(OC)n4)c3Cl)c2Cl)ccc1CNC1CCN(c2cncnc2)C1.
What is the InChIKey of N-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-pyrimidin-5-ylpyrrolidin-3-yl)amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-1-pyrimidin-5-ylpyrrolidin-3-amine?
The InChIKey is ISGUYKBQIDOWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42Cl2N10O2/c1-55-41-27(17-49-29-13-15-53(23-29)31-19-45-25-46-20-31)9-11-37(51-41)35-7-3-5-33(39(35)43)34-6-4-8-36(40(34)44)38-12-10-28(42(52-38)56-2)18-50-30-14-16-54(24-30)32-21-47-26-48-22-32/h3-12,19-22,25-26,29-30,49-50H,13-18,23-24H2,1-2H3.
What are the key properties of N-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-pyrimidin-5-ylpyrrolidin-3-yl)amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-1-pyrimidin-5-ylpyrrolidin-3-amine?
N-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(1-pyrimidin-5-ylpyrrolidin-3-yl)amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-1-pyrimidin-5-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-5-ylpyrrolidin-3-yl)amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-1-pyrimidin-5-ylpyrrolidin-3-amine is sourced from PubChem (CID 146206903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).