4-[1-[[6-(azetidin-1-yl)-2-pyridinyl]methyl]triazol-4-yl]-6-(3-methylphenyl)-N-propan-2-ylpyrimidin-2-amine

C25H28N8 — CID 165050403

IUPAC4-[1-[[6-(azetidin-1-yl)-2-pyridinyl]methyl]triazol-4-yl]-6-(3-methylphenyl)-N-propan-2-ylpyrimidin-2-amine
SMILESCc1cccc(-c2cc(-c3cn(Cc4cccc(N5CCC5)n4)nn3)nc(NC(C)C)n2)c1
InChIInChI=1S/C25H28N8/c1-17(2)26-25-28-21(19-8-4-7-18(3)13-19)14-22(29-25)23-16-33(31-30-23)15-20-9-5-10-24(27-20)32-11-6-12-32/h4-5,7-10,13-14,16-17H,6,11-12,15H2,1-3H3,(H,26,28,29)
InChIKeyNRIQLNOWSSKTFU-UHFFFAOYSA-N
MW440.56 g/mol
LogP4.18
Rot. Bonds7

About 4-[1-[[6-(azetidin-1-yl)-2-pyridinyl]methyl]triazol-4-yl]-6-(3-methylphenyl)-N-propan-2-ylpyrimidin-2-amine

4-[1-[[6-(azetidin-1-yl)-2-pyridinyl]methyl]triazol-4-yl]-6-(3-methylphenyl)-N-propan-2-ylpyrimidin-2-amine (PubChem CID 165050403) has the molecular formula C25H28N8 and a molecular weight of 440.56 g/mol. Its IUPAC name is 4-[1-[[6-(azetidin-1-yl)-2-pyridinyl]methyl]triazol-4-yl]-6-(3-methylphenyl)-N-propan-2-ylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-[[6-(azetidin-1-yl)-2-pyridinyl]methyl]triazol-4-yl]-6-(3-methylphenyl)-N-propan-2-ylpyrimidin-2-amine
PubChem CID165050403
Molecular FormulaC25H28N8
Molecular Weight440.56 g/mol
Exact Mass440.24
IUPAC Name4-[1-[[6-(azetidin-1-yl)-2-pyridinyl]methyl]triazol-4-yl]-6-(3-methylphenyl)-N-propan-2-ylpyrimidin-2-amine
SMILESCc1cccc(-c2cc(-c3cn(Cc4cccc(N5CCC5)n4)nn3)nc(NC(C)C)n2)c1
InChIInChI=1S/C25H28N8/c1-17(2)26-25-28-21(19-8-4-7-18(3)13-19)14-22(29-25)23-16-33(31-30-23)15-20-9-5-10-24(27-20)32-11-6-12-32/h4-5,7-10,13-14,16-17H,6,11-12,15H2,1-3H3,(H,26,28,29)
InChIKeyNRIQLNOWSSKTFU-UHFFFAOYSA-N
XLogP4.18
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(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-ethynylphenyl)-N-[(1R)-2-methoxy-1-phenylethyl]-6-[1-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-amine
CID 165102541
4-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-N-cyclopropyl-6-(3-methylphenyl)pyrimidin-2-amine
CID 165085497
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
3-[6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-2-pyrrolidin-1-ylpyrimidin-4-yl]benzonitrile
CID 135272925
3-[2-[(2-methoxy-1-phenylethyl)amino]-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
CID 135272935
(2S)-2-[[4-(3-cyanophenyl)-6-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid
CID 135256110
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-[[4-(3-cyanophenyl)-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid
CID 135272912
4-(3-methylphenyl)-6-[1-(pyridin-3-ylmethyl)triazol-4-yl]pyrimidin-2-amine
CID 163549701
3-[2-[[(1R,2R)-2-hydroxycyclopentyl]amino]-6-[1-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
CID 135256108
methyl (2R)-1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate
CID 135255955

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[6-(azetidin-1-yl)-2-pyridinyl]methyl]triazol-4-yl]-6-(3-methylphenyl)-N-propan-2-ylpyrimidin-2-amine?
The IUPAC name of 4-[1-[[6-(azetidin-1-yl)-2-pyridinyl]methyl]triazol-4-yl]-6-(3-methylphenyl)-N-propan-2-ylpyrimidin-2-amine (CID 165050403) is 4-[1-[[6-(azetidin-1-yl)-2-pyridinyl]methyl]triazol-4-yl]-6-(3-methylphenyl)-N-propan-2-ylpyrimidin-2-amine.
What is the SMILES notation for 4-[1-[[6-(azetidin-1-yl)-2-pyridinyl]methyl]triazol-4-yl]-6-(3-methylphenyl)-N-propan-2-ylpyrimidin-2-amine?
The canonical SMILES for 4-[1-[[6-(azetidin-1-yl)-2-pyridinyl]methyl]triazol-4-yl]-6-(3-methylphenyl)-N-propan-2-ylpyrimidin-2-amine is Cc1cccc(-c2cc(-c3cn(Cc4cccc(N5CCC5)n4)nn3)nc(NC(C)C)n2)c1.
What is the InChIKey of 4-[1-[[6-(azetidin-1-yl)-2-pyridinyl]methyl]triazol-4-yl]-6-(3-methylphenyl)-N-propan-2-ylpyrimidin-2-amine?
The InChIKey is NRIQLNOWSSKTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8/c1-17(2)26-25-28-21(19-8-4-7-18(3)13-19)14-22(29-25)23-16-33(31-30-23)15-20-9-5-10-24(27-20)32-11-6-12-32/h4-5,7-10,13-14,16-17H,6,11-12,15H2,1-3H3,(H,26,28,29).
What are the key properties of 4-[1-[[6-(azetidin-1-yl)-2-pyridinyl]methyl]triazol-4-yl]-6-(3-methylphenyl)-N-propan-2-ylpyrimidin-2-amine?
4-[1-[[6-(azetidin-1-yl)-2-pyridinyl]methyl]triazol-4-yl]-6-(3-methylphenyl)-N-propan-2-ylpyrimidin-2-amine has a molecular weight of 440.56 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[6-(azetidin-1-yl)-2-pyridinyl]methyl]triazol-4-yl]-6-(3-methylphenyl)-N-propan-2-ylpyrimidin-2-amine is sourced from PubChem (CID 165050403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).