cis-(1S,3R)-3-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine

C16H19N7O — CID 90389836

IUPACcis-(1S,3R)-3-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine
SMILESCOc1ccc(-n2nnc3cnc(N[C@@H]4CC[C@H](N)C4)nc32)cc1
InChIInChI=1S/C16H19N7O/c1-24-13-6-4-12(5-7-13)23-15-14(21-22-23)9-18-16(20-15)19-11-3-2-10(17)8-11/h4-7,9-11H,2-3,8,17H2,1H3,(H,18,19,20)/t10-,11+/m0/s1
InChIKeyOSHLPUOBFBCDRP-WDEREUQCSA-N
MW325.38 g/mol
LogP1.51
Rot. Bonds4

About cis-(1S,3R)-3-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine

cis-(1S,3R)-3-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine (PubChem CID 90389836) has the molecular formula C16H19N7O and a molecular weight of 325.38 g/mol. Its IUPAC name is cis-(1S,3R)-3-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine.

Molecular Properties

Compound Namecis-(1S,3R)-3-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine
PubChem CID90389836
Molecular FormulaC16H19N7O
Molecular Weight325.38 g/mol
Exact Mass325.17
IUPAC Namecis-(1S,3R)-3-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine
SMILESCOc1ccc(-n2nnc3cnc(N[C@@H]4CC[C@H](N)C4)nc32)cc1
InChIInChI=1S/C16H19N7O/c1-24-13-6-4-12(5-7-13)23-15-14(21-22-23)9-18-16(20-15)19-11-3-2-10(17)8-11/h4-7,9-11H,2-3,8,17H2,1H3,(H,18,19,20)/t10-,11+/m0/s1
InChIKeyOSHLPUOBFBCDRP-WDEREUQCSA-N
XLogP1.51
TPSA103.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(2,6-Difluorophenoxy)-N-(2-fluorophenyl)-9-isopropyl-9H-purin-8-amine
CID 9543517
2,4-Disubstituted Pyrimidine 2g
CID 5329420
1-{9-isopropyl-6-[(4-methoxyphenyl)amino]-9H-purin-2-yl}-3-methylpent-1-yn-3-ol
CID 6538966
1-{6-[(4-ethoxyphenyl)amino]-9-isopropyl-9H-purin-2-yl}-3-methylpent-1-yn-3-ol
CID 6538967
9-cyclopentyl-N(8)-(2-fluorophenyl)-N(2)-(4-methoxyphenyl)-9H-purine-2,8-diamine
CID 11647397
N~7~-(4-Ethoxyphenyl)-6-Methyl-N~5~-[(3s)-Piperidin-3-Yl]pyrazolo[1,5-A]pyrimidine-5,7-Diamine
CID 49867482
3-(4-methoxyphenyl)-~{N}-[(3~{R})-1-pyridin-4-ylpyrrolidin-3-yl]-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine
CID 86278982
trans-N-[3-(4-methoxy-phenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl]-cyclohexane-1,4-diamine
CID 90389602
N-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110875107
[4-(4-Methoxyphenyl)piperazin-1-yl]-(5-pyrrolidin-1-yltriazolo[4,5-b]pyridin-3-yl)methanone
CID 25051258
3-(4-ethoxyphenyl)-N-[(4-ethylphenyl)methyl]imidazo[4,5-b]pyridin-6-amine
CID 25183355
3-(4-ethoxyphenyl)-N-[(4-ethylphenyl)methyl]triazolo[4,5-b]pyridin-6-amine
CID 42602774

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine?
The IUPAC name of cis-(1S,3R)-3-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine (CID 90389836) is cis-(1S,3R)-3-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine.
What is the SMILES notation for cis-(1S,3R)-3-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine?
The canonical SMILES for cis-(1S,3R)-3-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine is COc1ccc(-n2nnc3cnc(N[C@@H]4CC[C@H](N)C4)nc32)cc1.
What is the InChIKey of cis-(1S,3R)-3-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine?
The InChIKey is OSHLPUOBFBCDRP-WDEREUQCSA-N. The full InChI is InChI=1S/C16H19N7O/c1-24-13-6-4-12(5-7-13)23-15-14(21-22-23)9-18-16(20-15)19-11-3-2-10(17)8-11/h4-7,9-11H,2-3,8,17H2,1H3,(H,18,19,20)/t10-,11+/m0/s1.
What are the key properties of cis-(1S,3R)-3-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine?
cis-(1S,3R)-3-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine has a molecular weight of 325.38 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine is sourced from PubChem (CID 90389836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).