4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-N-cyclopropyl-6-(3-methylphenyl)pyrimidin-2-amine

C26H29N7 — CID 165085497

IUPAC4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-N-cyclopropyl-6-(3-methylphenyl)pyrimidin-2-amine
SMILESCc1cccc(-c2cc(-c3cn(Cc4cccc(C(C)(C)C)n4)nn3)nc(NC3CC3)n2)c1
InChIInChI=1S/C26H29N7/c1-17-7-5-8-18(13-17)21-14-22(30-25(29-21)28-19-11-12-19)23-16-33(32-31-23)15-20-9-6-10-24(27-20)26(2,3)4/h5-10,13-14,16,19H,11-12,15H2,1-4H3,(H,28,29,30)
InChIKeyDWBZBBKUTVYIHZ-UHFFFAOYSA-N
MW439.57 g/mol
LogP5.03
Rot. Bonds6

About 4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-N-cyclopropyl-6-(3-methylphenyl)pyrimidin-2-amine

4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-N-cyclopropyl-6-(3-methylphenyl)pyrimidin-2-amine (PubChem CID 165085497) has the molecular formula C26H29N7 and a molecular weight of 439.57 g/mol. Its IUPAC name is 4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-N-cyclopropyl-6-(3-methylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-N-cyclopropyl-6-(3-methylphenyl)pyrimidin-2-amine
PubChem CID165085497
Molecular FormulaC26H29N7
Molecular Weight439.57 g/mol
Exact Mass439.25
IUPAC Name4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-N-cyclopropyl-6-(3-methylphenyl)pyrimidin-2-amine
SMILESCc1cccc(-c2cc(-c3cn(Cc4cccc(C(C)(C)C)n4)nn3)nc(NC3CC3)n2)c1
InChIInChI=1S/C26H29N7/c1-17-7-5-8-18(13-17)21-14-22(30-25(29-21)28-19-11-12-19)23-16-33(32-31-23)15-20-9-6-10-24(27-20)26(2,3)4/h5-10,13-14,16,19H,11-12,15H2,1-4H3,(H,28,29,30)
InChIKeyDWBZBBKUTVYIHZ-UHFFFAOYSA-N
XLogP5.03
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.57
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[6-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-2-(cyclopropylamino)pyrimidin-4-yl]benzonitrile
CID 135272942
(2S)-1-[6-[[4-[2-(cyclopropylamino)-6-(3-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid
CID 164953596
4-(3-methylphenyl)-N-[(3S)-oxolan-3-yl]-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-amine
CID 165045585
4-[1-[[6-(azetidin-1-yl)-2-pyridinyl]methyl]triazol-4-yl]-6-(3-methylphenyl)-N-propan-2-ylpyrimidin-2-amine
CID 165050403
3-[6-[[4-[6-(3-cyanophenyl)-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid
CID 135256443
3-[6-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]benzonitrile;carbon dioxide
CID 161400519
3-[2-amino-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
CID 135242275
3-[6-[[4-[6-(3-cyanophenyl)-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propanoic acid
CID 135256120
4-(3-ethynylphenyl)-N-[(1R,2R)-2-methoxycyclopentyl]-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine
CID 165040893
(2S)-2-[[4-(3-cyanophenyl)-6-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid
CID 135256110
3-[2-[[(1R,2R)-2-hydroxycyclopentyl]amino]-6-[1-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
CID 135256108
4-(3-ethynylphenyl)-N-(2-methoxyethyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine
CID 165065406

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-N-cyclopropyl-6-(3-methylphenyl)pyrimidin-2-amine?
The IUPAC name of 4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-N-cyclopropyl-6-(3-methylphenyl)pyrimidin-2-amine (CID 165085497) is 4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-N-cyclopropyl-6-(3-methylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-N-cyclopropyl-6-(3-methylphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-N-cyclopropyl-6-(3-methylphenyl)pyrimidin-2-amine is Cc1cccc(-c2cc(-c3cn(Cc4cccc(C(C)(C)C)n4)nn3)nc(NC3CC3)n2)c1.
What is the InChIKey of 4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-N-cyclopropyl-6-(3-methylphenyl)pyrimidin-2-amine?
The InChIKey is DWBZBBKUTVYIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7/c1-17-7-5-8-18(13-17)21-14-22(30-25(29-21)28-19-11-12-19)23-16-33(32-31-23)15-20-9-6-10-24(27-20)26(2,3)4/h5-10,13-14,16,19H,11-12,15H2,1-4H3,(H,28,29,30).
What are the key properties of 4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-N-cyclopropyl-6-(3-methylphenyl)pyrimidin-2-amine?
4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-N-cyclopropyl-6-(3-methylphenyl)pyrimidin-2-amine has a molecular weight of 439.57 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-N-cyclopropyl-6-(3-methylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 165085497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).