4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(3-tert-butyl-1-methylpyrazol-5-yl)-hydroxymethyl]benzonitrile

C22H26N6O — CID 167429824

IUPAC4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(3-tert-butyl-1-methylpyrazol-5-yl)-hydroxymethyl]benzonitrile
SMILESCn1nc(C(C)(C)C)cc1C(O)c1cc(C#N)ccc1-c1ncc(CCN)cn1
InChIInChI=1S/C22H26N6O/c1-22(2,3)19-10-18(28(4)27-19)20(29)17-9-14(11-24)5-6-16(17)21-25-12-15(7-8-23)13-26-21/h5-6,9-10,12-13,20,29H,7-8,23H2,1-4H3
InChIKeyODACPFCQHOKNCC-UHFFFAOYSA-N
MW390.49 g/mol
LogP2.63
Rot. Bonds5

About 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(3-tert-butyl-1-methylpyrazol-5-yl)-hydroxymethyl]benzonitrile

4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(3-tert-butyl-1-methylpyrazol-5-yl)-hydroxymethyl]benzonitrile (PubChem CID 167429824) has the molecular formula C22H26N6O and a molecular weight of 390.49 g/mol. Its IUPAC name is 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(3-tert-butyl-1-methylpyrazol-5-yl)-hydroxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(3-tert-butyl-1-methylpyrazol-5-yl)-hydroxymethyl]benzonitrile
PubChem CID167429824
Molecular FormulaC22H26N6O
Molecular Weight390.49 g/mol
Exact Mass390.22
IUPAC Name4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(3-tert-butyl-1-methylpyrazol-5-yl)-hydroxymethyl]benzonitrile
SMILESCn1nc(C(C)(C)C)cc1C(O)c1cc(C#N)ccc1-c1ncc(CCN)cn1
InChIInChI=1S/C22H26N6O/c1-22(2,3)19-10-18(28(4)27-19)20(29)17-9-14(11-24)5-6-16(17)21-25-12-15(7-8-23)13-26-21/h5-6,9-10,12-13,20,29H,7-8,23H2,1-4H3
InChIKeyODACPFCQHOKNCC-UHFFFAOYSA-N
XLogP2.63
TPSA113.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[2-[2-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)-(cyanomethoxy)methyl]-4-cyanophenyl]pyrimidin-5-yl]ethyl]carbamate
CID 156891315
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]oxybenzonitrile
CID 167429650
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-(3-phenyl-1-propan-2-ylpyrazol-5-yl)oxybenzonitrile
CID 167429065
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[4-(2-methylpropyl)triazol-1-yl]methyl]benzonitrile
CID 167429738
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[3-[4-methoxybutyl(methyl)amino]-1-methylpyrazol-5-yl]oxybenzonitrile
CID 167429693
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(2-phenylimidazol-1-yl)methyl]benzonitrile
CID 167429340
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[6-(2,2-difluoroethoxy)-2-methylpyrimidin-4-yl]oxybenzonitrile
CID 167429675
4-[5-(2-amino-1-hydroxyethyl)pyrimidin-2-yl]-3-(3-butyl-1-methylpyrazol-5-yl)oxybenzonitrile
CID 167429112
5-[2-[5-(2-aminoethyl)pyrimidin-2-yl]-5-cyanophenyl]sulfanyl-2-phenyl-1,3-thiazole-4-carbonitrile
CID 167429979
4-[5-(aminomethyl)pyrimidin-2-yl]-3-(1-methyl-3-pyrrolidin-1-ylpyrazole-5-carbonyl)benzonitrile
CID 156891550
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(2-methyl-6-morpholin-4-yl-4-pyridinyl)sulfanyl]benzonitrile
CID 167429711
4-[5-(2-aminoethyl)-2-pyridinyl]-3-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]oxybenzonitrile
CID 156891474

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(3-tert-butyl-1-methylpyrazol-5-yl)-hydroxymethyl]benzonitrile?
The IUPAC name of 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(3-tert-butyl-1-methylpyrazol-5-yl)-hydroxymethyl]benzonitrile (CID 167429824) is 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(3-tert-butyl-1-methylpyrazol-5-yl)-hydroxymethyl]benzonitrile.
What is the SMILES notation for 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(3-tert-butyl-1-methylpyrazol-5-yl)-hydroxymethyl]benzonitrile?
The canonical SMILES for 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(3-tert-butyl-1-methylpyrazol-5-yl)-hydroxymethyl]benzonitrile is Cn1nc(C(C)(C)C)cc1C(O)c1cc(C#N)ccc1-c1ncc(CCN)cn1.
What is the InChIKey of 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(3-tert-butyl-1-methylpyrazol-5-yl)-hydroxymethyl]benzonitrile?
The InChIKey is ODACPFCQHOKNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O/c1-22(2,3)19-10-18(28(4)27-19)20(29)17-9-14(11-24)5-6-16(17)21-25-12-15(7-8-23)13-26-21/h5-6,9-10,12-13,20,29H,7-8,23H2,1-4H3.
What are the key properties of 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(3-tert-butyl-1-methylpyrazol-5-yl)-hydroxymethyl]benzonitrile?
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(3-tert-butyl-1-methylpyrazol-5-yl)-hydroxymethyl]benzonitrile has a molecular weight of 390.49 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(3-tert-butyl-1-methylpyrazol-5-yl)-hydroxymethyl]benzonitrile is sourced from PubChem (CID 167429824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).