2-chloro-5-methoxy-6-[3-(1-methylpyrazol-3-yl)phenyl]-N-pyridin-4-ylpyrimidin-4-amine

C20H17ClN6O — CID 168922946

IUPAC2-chloro-5-methoxy-6-[3-(1-methylpyrazol-3-yl)phenyl]-N-pyridin-4-ylpyrimidin-4-amine
SMILESCOc1c(Nc2ccncc2)nc(Cl)nc1-c1cccc(-c2ccn(C)n2)c1
InChIInChI=1S/C20H17ClN6O/c1-27-11-8-16(26-27)13-4-3-5-14(12-13)17-18(28-2)19(25-20(21)24-17)23-15-6-9-22-10-7-15/h3-12H,1-2H3,(H,22,23,24,25)
InChIKeyLKOOMLYPDUTECC-UHFFFAOYSA-N
MW392.85 g/mol
LogP4.34
Rot. Bonds5

About 2-chloro-5-methoxy-6-[3-(1-methylpyrazol-3-yl)phenyl]-N-pyridin-4-ylpyrimidin-4-amine

2-chloro-5-methoxy-6-[3-(1-methylpyrazol-3-yl)phenyl]-N-pyridin-4-ylpyrimidin-4-amine (PubChem CID 168922946) has the molecular formula C20H17ClN6O and a molecular weight of 392.85 g/mol. Its IUPAC name is 2-chloro-5-methoxy-6-[3-(1-methylpyrazol-3-yl)phenyl]-N-pyridin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-5-methoxy-6-[3-(1-methylpyrazol-3-yl)phenyl]-N-pyridin-4-ylpyrimidin-4-amine
PubChem CID168922946
Molecular FormulaC20H17ClN6O
Molecular Weight392.85 g/mol
Exact Mass392.12
IUPAC Name2-chloro-5-methoxy-6-[3-(1-methylpyrazol-3-yl)phenyl]-N-pyridin-4-ylpyrimidin-4-amine
SMILESCOc1c(Nc2ccncc2)nc(Cl)nc1-c1cccc(-c2ccn(C)n2)c1
InChIInChI=1S/C20H17ClN6O/c1-27-11-8-16(26-27)13-4-3-5-14(12-13)17-18(28-2)19(25-20(21)24-17)23-15-6-9-22-10-7-15/h3-12H,1-2H3,(H,22,23,24,25)
InChIKeyLKOOMLYPDUTECC-UHFFFAOYSA-N
XLogP4.34
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.85
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methoxy-6-[3-(1-methylpyrazol-3-yl)phenyl]-N-pyridin-4-ylpyrimidin-4-amine?
The IUPAC name of 2-chloro-5-methoxy-6-[3-(1-methylpyrazol-3-yl)phenyl]-N-pyridin-4-ylpyrimidin-4-amine (CID 168922946) is 2-chloro-5-methoxy-6-[3-(1-methylpyrazol-3-yl)phenyl]-N-pyridin-4-ylpyrimidin-4-amine.
What is the SMILES notation for 2-chloro-5-methoxy-6-[3-(1-methylpyrazol-3-yl)phenyl]-N-pyridin-4-ylpyrimidin-4-amine?
The canonical SMILES for 2-chloro-5-methoxy-6-[3-(1-methylpyrazol-3-yl)phenyl]-N-pyridin-4-ylpyrimidin-4-amine is COc1c(Nc2ccncc2)nc(Cl)nc1-c1cccc(-c2ccn(C)n2)c1.
What is the InChIKey of 2-chloro-5-methoxy-6-[3-(1-methylpyrazol-3-yl)phenyl]-N-pyridin-4-ylpyrimidin-4-amine?
The InChIKey is LKOOMLYPDUTECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6O/c1-27-11-8-16(26-27)13-4-3-5-14(12-13)17-18(28-2)19(25-20(21)24-17)23-15-6-9-22-10-7-15/h3-12H,1-2H3,(H,22,23,24,25).
What are the key properties of 2-chloro-5-methoxy-6-[3-(1-methylpyrazol-3-yl)phenyl]-N-pyridin-4-ylpyrimidin-4-amine?
2-chloro-5-methoxy-6-[3-(1-methylpyrazol-3-yl)phenyl]-N-pyridin-4-ylpyrimidin-4-amine has a molecular weight of 392.85 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methoxy-6-[3-(1-methylpyrazol-3-yl)phenyl]-N-pyridin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 168922946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).