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

C29H32N8O2 — CID 118726565

IUPAC2-[3-(3-methoxy-5-methylphenyl)-4-[6-(3-morpholin-4-ylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile
SMILESCOc1cc(C)cc(-c2nn(CC#N)cc2-c2cc(NCCCN3CCOCC3)nc(-c3cccnc3)n2)c1
InChIInChI=1S/C29H32N8O2/c1-21-15-23(17-24(16-21)38-2)28-25(20-37(35-28)10-6-30)26-18-27(32-8-4-9-36-11-13-39-14-12-36)34-29(33-26)22-5-3-7-31-19-22/h3,5,7,15-20H,4,8-14H2,1-2H3,(H,32,33,34)
InChIKeyBALKWUGDCFDXGL-UHFFFAOYSA-N
MW524.63 g/mol
LogP4.04
Rot. Bonds10

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

2-[3-(3-methoxy-5-methylphenyl)-4-[6-(3-morpholin-4-ylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile (PubChem CID 118726565) has the molecular formula C29H32N8O2 and a molecular weight of 524.63 g/mol. Its IUPAC name is 2-[3-(3-methoxy-5-methylphenyl)-4-[6-(3-morpholin-4-ylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(3-methoxy-5-methylphenyl)-4-[6-(3-morpholin-4-ylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile
PubChem CID118726565
Molecular FormulaC29H32N8O2
Molecular Weight524.63 g/mol
Exact Mass524.26
IUPAC Name2-[3-(3-methoxy-5-methylphenyl)-4-[6-(3-morpholin-4-ylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile
SMILESCOc1cc(C)cc(-c2nn(CC#N)cc2-c2cc(NCCCN3CCOCC3)nc(-c3cccnc3)n2)c1
InChIInChI=1S/C29H32N8O2/c1-21-15-23(17-24(16-21)38-2)28-25(20-37(35-28)10-6-30)26-18-27(32-8-4-9-36-11-13-39-14-12-36)34-29(33-26)22-5-3-7-31-19-22/h3,5,7,15-20H,4,8-14H2,1-2H3,(H,32,33,34)
InChIKeyBALKWUGDCFDXGL-UHFFFAOYSA-N
XLogP4.04
TPSA114.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.63
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methoxy-5-methylphenyl)-4-[6-(3-morpholin-4-ylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile?
The IUPAC name of 2-[3-(3-methoxy-5-methylphenyl)-4-[6-(3-morpholin-4-ylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile (CID 118726565) is 2-[3-(3-methoxy-5-methylphenyl)-4-[6-(3-morpholin-4-ylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-(3-methoxy-5-methylphenyl)-4-[6-(3-morpholin-4-ylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile?
The canonical SMILES for 2-[3-(3-methoxy-5-methylphenyl)-4-[6-(3-morpholin-4-ylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile is COc1cc(C)cc(-c2nn(CC#N)cc2-c2cc(NCCCN3CCOCC3)nc(-c3cccnc3)n2)c1.
What is the InChIKey of 2-[3-(3-methoxy-5-methylphenyl)-4-[6-(3-morpholin-4-ylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile?
The InChIKey is BALKWUGDCFDXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O2/c1-21-15-23(17-24(16-21)38-2)28-25(20-37(35-28)10-6-30)26-18-27(32-8-4-9-36-11-13-39-14-12-36)34-29(33-26)22-5-3-7-31-19-22/h3,5,7,15-20H,4,8-14H2,1-2H3,(H,32,33,34).
What are the key properties of 2-[3-(3-methoxy-5-methylphenyl)-4-[6-(3-morpholin-4-ylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile?
2-[3-(3-methoxy-5-methylphenyl)-4-[6-(3-morpholin-4-ylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile has a molecular weight of 524.63 g/mol, XLogP of 4.04, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methoxy-5-methylphenyl)-4-[6-(3-morpholin-4-ylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile is sourced from PubChem (CID 118726565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).