6-(3-aminocyclobutyl)-4-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyrimidine-2,4-diamine

C16H19N9 — CID 91765644

IUPAC6-(3-aminocyclobutyl)-4-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyrimidine-2,4-diamine
SMILESNc1nc(NCc2nc(-c3ccncc3)n[nH]2)cc(C2CC(N)C2)n1
InChIInChI=1S/C16H19N9/c17-11-5-10(6-11)12-7-13(23-16(18)21-12)20-8-14-22-15(25-24-14)9-1-3-19-4-2-9/h1-4,7,10-11H,5-6,8,17H2,(H,22,24,25)(H3,18,20,21,23)
InChIKeyWJPSRQSSESXTOE-UHFFFAOYSA-N
MW337.39 g/mol
LogP1.06
Rot. Bonds5

About 6-(3-aminocyclobutyl)-4-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyrimidine-2,4-diamine

6-(3-aminocyclobutyl)-4-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyrimidine-2,4-diamine (PubChem CID 91765644) has the molecular formula C16H19N9 and a molecular weight of 337.39 g/mol. Its IUPAC name is 6-(3-aminocyclobutyl)-4-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(3-aminocyclobutyl)-4-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyrimidine-2,4-diamine
PubChem CID91765644
Molecular FormulaC16H19N9
Molecular Weight337.39 g/mol
Exact Mass337.18
IUPAC Name6-(3-aminocyclobutyl)-4-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyrimidine-2,4-diamine
SMILESNc1nc(NCc2nc(-c3ccncc3)n[nH]2)cc(C2CC(N)C2)n1
InChIInChI=1S/C16H19N9/c17-11-5-10(6-11)12-7-13(23-16(18)21-12)20-8-14-22-15(25-24-14)9-1-3-19-4-2-9/h1-4,7,10-11H,5-6,8,17H2,(H,22,24,25)(H3,18,20,21,23)
InChIKeyWJPSRQSSESXTOE-UHFFFAOYSA-N
XLogP1.06
TPSA144.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

6-(3-aminocyclobutyl)-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine;dihydrochloride
CID 154903345
6-(3-aminocyclobutyl)-4-N-(3-pyridin-4-ylpropyl)pyrimidine-2,4-diamine
CID 91787226
6-(3-aminocyclobutyl)-4-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]pyrimidine-2,4-diamine
CID 91798368
3-[2-amino-6-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethylamino]pyrimidin-4-yl]cyclobutan-1-ol
CID 91787192
4-N-cyclopropyl-6-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyrimidine-4,6-diamine
CID 167982141
6-(3-aminocyclobutyl)-4-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 91784508
4-[[[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]methyl]benzenesulfonamide;dihydrochloride
CID 154902680
6-(3-aminocyclobutyl)-4-N-[3-(pyridin-3-ylamino)propyl]pyrimidine-2,4-diamine
CID 91779112
6-(3-aminocyclobutyl)-4-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]pyrimidine-2,4-diamine;dihydrochloride
CID 154902697
N-methyl-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methanamine
CID 69317898
4-[[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]butan-1-ol
CID 91792554
N-methyl-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methanamine;dihydrochloride
CID 162335175

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminocyclobutyl)-4-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-(3-aminocyclobutyl)-4-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyrimidine-2,4-diamine (CID 91765644) is 6-(3-aminocyclobutyl)-4-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(3-aminocyclobutyl)-4-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-(3-aminocyclobutyl)-4-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyrimidine-2,4-diamine is Nc1nc(NCc2nc(-c3ccncc3)n[nH]2)cc(C2CC(N)C2)n1.
What is the InChIKey of 6-(3-aminocyclobutyl)-4-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyrimidine-2,4-diamine?
The InChIKey is WJPSRQSSESXTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N9/c17-11-5-10(6-11)12-7-13(23-16(18)21-12)20-8-14-22-15(25-24-14)9-1-3-19-4-2-9/h1-4,7,10-11H,5-6,8,17H2,(H,22,24,25)(H3,18,20,21,23).
What are the key properties of 6-(3-aminocyclobutyl)-4-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyrimidine-2,4-diamine?
6-(3-aminocyclobutyl)-4-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyrimidine-2,4-diamine has a molecular weight of 337.39 g/mol, XLogP of 1.06, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminocyclobutyl)-4-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 91765644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).