N-[[(1S,3R)-3-(methylamino)cyclopentyl]methyl]-3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-5-amine

C18H23N7 — CID 144695412

IUPACN-[[(1S,3R)-3-(methylamino)cyclopentyl]methyl]-3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-5-amine
SMILESCN[C@@H]1CC[C@H](CNc2ncc3nnn(-c4ccc(C)cc4)c3n2)C1
InChIInChI=1S/C18H23N7/c1-12-3-7-15(8-4-12)25-17-16(23-24-25)11-21-18(22-17)20-10-13-5-6-14(9-13)19-2/h3-4,7-8,11,13-14,19H,5-6,9-10H2,1-2H3,(H,20,21,22)/t13-,14+/m0/s1
InChIKeyHZWBHZUKCUPFQA-UONOGXRCSA-N
MW337.43 g/mol
LogP2.32
Rot. Bonds5

About N-[[(1S,3R)-3-(methylamino)cyclopentyl]methyl]-3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-5-amine

N-[[(1S,3R)-3-(methylamino)cyclopentyl]methyl]-3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-5-amine (PubChem CID 144695412) has the molecular formula C18H23N7 and a molecular weight of 337.43 g/mol. Its IUPAC name is N-[[(1S,3R)-3-(methylamino)cyclopentyl]methyl]-3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-5-amine.

Molecular Properties

Compound NameN-[[(1S,3R)-3-(methylamino)cyclopentyl]methyl]-3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-5-amine
PubChem CID144695412
Molecular FormulaC18H23N7
Molecular Weight337.43 g/mol
Exact Mass337.20
IUPAC NameN-[[(1S,3R)-3-(methylamino)cyclopentyl]methyl]-3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-5-amine
SMILESCN[C@@H]1CC[C@H](CNc2ncc3nnn(-c4ccc(C)cc4)c3n2)C1
InChIInChI=1S/C18H23N7/c1-12-3-7-15(8-4-12)25-17-16(23-24-25)11-21-18(22-17)20-10-13-5-6-14(9-13)19-2/h3-4,7-8,11,13-14,19H,5-6,9-10H2,1-2H3,(H,20,21,22)/t13-,14+/m0/s1
InChIKeyHZWBHZUKCUPFQA-UONOGXRCSA-N
XLogP2.32
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(1R,3R)-3-[[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentyl]-1,3,4-oxadiazol-2-amine
CID 90398034
N-cyclopropyl-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-amine
CID 86279715
(1R)-3-[[[3-[4-[(2S)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentane-1-carboxamide
CID 162565301
(1R)-3-[[[3-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentane-1-carboxamide
CID 144695282
N-cyclopentyl-3-[4-(6-methyl-3-pyridinyl)phenyl]triazolo[4,5-d]pyrimidin-5-amine
CID 129109006
trans-(1R,3R)-3-[[3-[4-(2-hydroxypropan-2-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
CID 90389552
trans-(1S,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
CID 90389737
3-(4-methoxyphenyl)-N-[(1S,3S)-3-methylcyclopentyl]triazolo[4,5-d]pyrimidin-5-amine
CID 90397889
trans-(1R,3R)-3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
CID 90389604
trans-(1R,3R)-3-N-[3-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine
CID 90389679
trans-(1R,3R)-3-[[3-(6-ethoxy-3-pyridinyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
CID 90389709
3-[[3-(6-ethoxy-3-pyridinyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
CID 118659345

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,3R)-3-(methylamino)cyclopentyl]methyl]-3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-5-amine?
The IUPAC name of N-[[(1S,3R)-3-(methylamino)cyclopentyl]methyl]-3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-5-amine (CID 144695412) is N-[[(1S,3R)-3-(methylamino)cyclopentyl]methyl]-3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-5-amine.
What is the SMILES notation for N-[[(1S,3R)-3-(methylamino)cyclopentyl]methyl]-3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-5-amine?
The canonical SMILES for N-[[(1S,3R)-3-(methylamino)cyclopentyl]methyl]-3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-5-amine is CN[C@@H]1CC[C@H](CNc2ncc3nnn(-c4ccc(C)cc4)c3n2)C1.
What is the InChIKey of N-[[(1S,3R)-3-(methylamino)cyclopentyl]methyl]-3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-5-amine?
The InChIKey is HZWBHZUKCUPFQA-UONOGXRCSA-N. The full InChI is InChI=1S/C18H23N7/c1-12-3-7-15(8-4-12)25-17-16(23-24-25)11-21-18(22-17)20-10-13-5-6-14(9-13)19-2/h3-4,7-8,11,13-14,19H,5-6,9-10H2,1-2H3,(H,20,21,22)/t13-,14+/m0/s1.
What are the key properties of N-[[(1S,3R)-3-(methylamino)cyclopentyl]methyl]-3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-5-amine?
N-[[(1S,3R)-3-(methylamino)cyclopentyl]methyl]-3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-5-amine has a molecular weight of 337.43 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,3R)-3-(methylamino)cyclopentyl]methyl]-3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-5-amine is sourced from PubChem (CID 144695412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).