4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[3-[4-methoxybutyl(methyl)amino]-1-methylpyrazol-5-yl]oxybenzonitrile

C23H29N7O2 — CID 167429693

IUPAC4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[3-[4-methoxybutyl(methyl)amino]-1-methylpyrazol-5-yl]oxybenzonitrile
SMILESCOCCCCN(C)c1cc(Oc2cc(C#N)ccc2-c2ncc(CCN)cn2)n(C)n1
InChIInChI=1S/C23H29N7O2/c1-29(10-4-5-11-31-3)21-13-22(30(2)28-21)32-20-12-17(14-25)6-7-19(20)23-26-15-18(8-9-24)16-27-23/h6-7,12-13,15-16H,4-5,8-11,24H2,1-3H3
InChIKeyUFXQONCPSGVMRL-UHFFFAOYSA-N
MW435.53 g/mol
LogP2.91
Rot. Bonds11

About 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[3-[4-methoxybutyl(methyl)amino]-1-methylpyrazol-5-yl]oxybenzonitrile

4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[3-[4-methoxybutyl(methyl)amino]-1-methylpyrazol-5-yl]oxybenzonitrile (PubChem CID 167429693) has the molecular formula C23H29N7O2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[3-[4-methoxybutyl(methyl)amino]-1-methylpyrazol-5-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[3-[4-methoxybutyl(methyl)amino]-1-methylpyrazol-5-yl]oxybenzonitrile
PubChem CID167429693
Molecular FormulaC23H29N7O2
Molecular Weight435.53 g/mol
Exact Mass435.24
IUPAC Name4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[3-[4-methoxybutyl(methyl)amino]-1-methylpyrazol-5-yl]oxybenzonitrile
SMILESCOCCCCN(C)c1cc(Oc2cc(C#N)ccc2-c2ncc(CCN)cn2)n(C)n1
InChIInChI=1S/C23H29N7O2/c1-29(10-4-5-11-31-3)21-13-22(30(2)28-21)32-20-12-17(14-25)6-7-19(20)23-26-15-18(8-9-24)16-27-23/h6-7,12-13,15-16H,4-5,8-11,24H2,1-3H3
InChIKeyUFXQONCPSGVMRL-UHFFFAOYSA-N
XLogP2.91
TPSA115.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[5-(aminomethyl)pyrimidin-2-yl]-5-cyanophenoxy]-N,N,1-trimethylpyrazole-3-carboxamide
CID 167429456
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-(3-phenyl-1-propan-2-ylpyrazol-5-yl)oxybenzonitrile
CID 167429065
4-[5-(aminomethyl)pyrimidin-2-yl]-3-(1-methyl-3-pyrrolidin-1-ylpyrazol-5-yl)oxybenzonitrile
CID 167429998
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-methyl-3-(1-methylimidazol-2-yl)pyrazol-5-yl]oxybenzonitrile
CID 167429460
4-[5-(2-amino-1-hydroxyethyl)pyrimidin-2-yl]-3-(3-butyl-1-methylpyrazol-5-yl)oxybenzonitrile
CID 167429112
4-[5-(2-aminoethyl)-2-pyridinyl]-3-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]oxybenzonitrile
CID 156891474
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[3-(5-fluoro-2-pyridinyl)-1-methylpyrazol-5-yl]oxybenzonitrile
CID 167429866
4-[5-(aminomethyl)-2-pyridinyl]-3-(1-methyl-3-propylpyrazol-5-yl)oxybenzonitrile
CID 156891478
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]oxybenzonitrile
CID 167429650
4-[4-(2-aminoethyl)phenyl]-3-[1-methyl-3-(5-methyl-2-pyridinyl)pyrazol-5-yl]oxybenzonitrile
CID 167429687
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-methyl-3-[(3S)-oxolan-3-yl]pyrazol-5-yl]oxybenzonitrile
CID 167429646
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)oxy]benzonitrile
CID 167429334

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[3-[4-methoxybutyl(methyl)amino]-1-methylpyrazol-5-yl]oxybenzonitrile?
The IUPAC name of 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[3-[4-methoxybutyl(methyl)amino]-1-methylpyrazol-5-yl]oxybenzonitrile (CID 167429693) is 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[3-[4-methoxybutyl(methyl)amino]-1-methylpyrazol-5-yl]oxybenzonitrile.
What is the SMILES notation for 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[3-[4-methoxybutyl(methyl)amino]-1-methylpyrazol-5-yl]oxybenzonitrile?
The canonical SMILES for 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[3-[4-methoxybutyl(methyl)amino]-1-methylpyrazol-5-yl]oxybenzonitrile is COCCCCN(C)c1cc(Oc2cc(C#N)ccc2-c2ncc(CCN)cn2)n(C)n1.
What is the InChIKey of 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[3-[4-methoxybutyl(methyl)amino]-1-methylpyrazol-5-yl]oxybenzonitrile?
The InChIKey is UFXQONCPSGVMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O2/c1-29(10-4-5-11-31-3)21-13-22(30(2)28-21)32-20-12-17(14-25)6-7-19(20)23-26-15-18(8-9-24)16-27-23/h6-7,12-13,15-16H,4-5,8-11,24H2,1-3H3.
What are the key properties of 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[3-[4-methoxybutyl(methyl)amino]-1-methylpyrazol-5-yl]oxybenzonitrile?
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[3-[4-methoxybutyl(methyl)amino]-1-methylpyrazol-5-yl]oxybenzonitrile has a molecular weight of 435.53 g/mol, XLogP of 2.91, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[3-[4-methoxybutyl(methyl)amino]-1-methylpyrazol-5-yl]oxybenzonitrile is sourced from PubChem (CID 167429693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).