2-[3-(3-methoxy-5-methylphenyl)-4-[6-(2-methylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile

C26H27N7O — CID 118726561

IUPAC2-[3-(3-methoxy-5-methylphenyl)-4-[6-(2-methylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile
SMILESCOc1cc(C)cc(-c2nn(CC#N)cc2-c2cc(NCC(C)C)nc(-c3cccnc3)n2)c1
InChIInChI=1S/C26H27N7O/c1-17(2)14-29-24-13-23(30-26(31-24)19-6-5-8-28-15-19)22-16-33(9-7-27)32-25(22)20-10-18(3)11-21(12-20)34-4/h5-6,8,10-13,15-17H,9,14H2,1-4H3,(H,29,30,31)
InChIKeyFARMBLAQEUEMCY-UHFFFAOYSA-N
MW453.55 g/mol
LogP4.98
Rot. Bonds8

About 2-[3-(3-methoxy-5-methylphenyl)-4-[6-(2-methylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile

2-[3-(3-methoxy-5-methylphenyl)-4-[6-(2-methylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile (PubChem CID 118726561) has the molecular formula C26H27N7O and a molecular weight of 453.55 g/mol. Its IUPAC name is 2-[3-(3-methoxy-5-methylphenyl)-4-[6-(2-methylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(3-methoxy-5-methylphenyl)-4-[6-(2-methylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile
PubChem CID118726561
Molecular FormulaC26H27N7O
Molecular Weight453.55 g/mol
Exact Mass453.23
IUPAC Name2-[3-(3-methoxy-5-methylphenyl)-4-[6-(2-methylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile
SMILESCOc1cc(C)cc(-c2nn(CC#N)cc2-c2cc(NCC(C)C)nc(-c3cccnc3)n2)c1
InChIInChI=1S/C26H27N7O/c1-17(2)14-29-24-13-23(30-26(31-24)19-6-5-8-28-15-19)22-16-33(9-7-27)32-25(22)20-10-18(3)11-21(12-20)34-4/h5-6,8,10-13,15-17H,9,14H2,1-4H3,(H,29,30,31)
InChIKeyFARMBLAQEUEMCY-UHFFFAOYSA-N
XLogP4.98
TPSA101.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methoxy-5-methylphenyl)-4-[6-(2-methylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile?
The IUPAC name of 2-[3-(3-methoxy-5-methylphenyl)-4-[6-(2-methylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile (CID 118726561) is 2-[3-(3-methoxy-5-methylphenyl)-4-[6-(2-methylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-(3-methoxy-5-methylphenyl)-4-[6-(2-methylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile?
The canonical SMILES for 2-[3-(3-methoxy-5-methylphenyl)-4-[6-(2-methylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile is COc1cc(C)cc(-c2nn(CC#N)cc2-c2cc(NCC(C)C)nc(-c3cccnc3)n2)c1.
What is the InChIKey of 2-[3-(3-methoxy-5-methylphenyl)-4-[6-(2-methylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile?
The InChIKey is FARMBLAQEUEMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O/c1-17(2)14-29-24-13-23(30-26(31-24)19-6-5-8-28-15-19)22-16-33(9-7-27)32-25(22)20-10-18(3)11-21(12-20)34-4/h5-6,8,10-13,15-17H,9,14H2,1-4H3,(H,29,30,31).
What are the key properties of 2-[3-(3-methoxy-5-methylphenyl)-4-[6-(2-methylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile?
2-[3-(3-methoxy-5-methylphenyl)-4-[6-(2-methylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile has a molecular weight of 453.55 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methoxy-5-methylphenyl)-4-[6-(2-methylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile is sourced from PubChem (CID 118726561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).