5-chloro-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidine;3-(4-methoxyphenyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine;1-(1-methylpiperidin-1-ium-4-yl)pyrazol-4-amine;chloride

C40H48Cl2N18O2 — CID 159569381

IUPAC5-chloro-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidine;3-(4-methoxyphenyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine;1-(1-methylpiperidin-1-ium-4-yl)pyrazol-4-amine;chloride
SMILESCOc1ccc(-n2nnc3cnc(Cl)nc32)cc1.COc1ccc(-n2nnc3cnc(Nc4cnn(C5CCN(C)CC5)c4)nc32)cc1.C[NH+]1CCC(n2cc(N)cn2)CC1.[Cl-]
InChIInChI=1S/C20H23N9O.C11H8ClN5O.C9H16N4.ClH/c1-27-9-7-15(8-10-27)28-13-14(11-22-28)23-20-21-12-18-19(24-20)29(26-25-18)16-3-5-17(30-2)6-4-16;1-18-8-4-2-7(3-5-8)17-10-9(15-16-17)6-13-11(12)14-10;1-12-4-2-9(3-5-12)13-7-8(10)6-11-13;/h3-6,11-13,15H,7-10H2,1-2H3,(H,21,23,24);2-6H,1H3;6-7,9H,2-5,10H2,1H3;1H
InChIKeyPQRZAZVJMFZJSM-UHFFFAOYSA-N
MW883.85 g/mol
LogP0.62
Rot. Bonds8

About 5-chloro-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidine;3-(4-methoxyphenyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine;1-(1-methylpiperidin-1-ium-4-yl)pyrazol-4-amine;chloride

5-chloro-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidine;3-(4-methoxyphenyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine;1-(1-methylpiperidin-1-ium-4-yl)pyrazol-4-amine;chloride (PubChem CID 159569381) has the molecular formula C40H48Cl2N18O2 and a molecular weight of 883.85 g/mol. Its IUPAC name is 5-chloro-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidine;3-(4-methoxyphenyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine;1-(1-methylpiperidin-1-ium-4-yl)pyrazol-4-amine;chloride.

Molecular Properties

Compound Name5-chloro-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidine;3-(4-methoxyphenyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine;1-(1-methylpiperidin-1-ium-4-yl)pyrazol-4-amine;chloride
PubChem CID159569381
Molecular FormulaC40H48Cl2N18O2
Molecular Weight883.85 g/mol
Exact Mass882.36
IUPAC Name5-chloro-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidine;3-(4-methoxyphenyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine;1-(1-methylpiperidin-1-ium-4-yl)pyrazol-4-amine;chloride
SMILESCOc1ccc(-n2nnc3cnc(Cl)nc32)cc1.COc1ccc(-n2nnc3cnc(Nc4cnn(C5CCN(C)CC5)c4)nc32)cc1.C[NH+]1CCC(n2cc(N)cn2)CC1.[Cl-]
InChIInChI=1S/C20H23N9O.C11H8ClN5O.C9H16N4.ClH/c1-27-9-7-15(8-10-27)28-13-14(11-22-28)23-20-21-12-18-19(24-20)29(26-25-18)16-3-5-17(30-2)6-4-16;1-18-8-4-2-7(3-5-8)17-10-9(15-16-17)6-13-11(12)14-10;1-12-4-2-9(3-5-12)13-7-8(10)6-11-13;/h3-6,11-13,15H,7-10H2,1-2H3,(H,21,23,24);2-6H,1H3;6-7,9H,2-5,10H2,1H3;1H
InChIKeyPQRZAZVJMFZJSM-UHFFFAOYSA-N
XLogP0.62
TPSA212.81 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.85
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Analyze 5-chloro-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidine;3-(4-methoxyphenyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine;1-(1-methylpiperidin-1-ium-4-yl)pyrazol-4-amine;chloride with MolForge

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Related Compounds

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
3-[2-[4-[4-(2-Methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-8-pyridin-2-yl-[1,2,4]triazolo[5,1-f]purin-5-amine
CID 10118562
3-(4-ethoxyphenyl)-N-(1-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine
CID 71667612
US9266891, III-39
CID 76070631
trans-(1R,3R)-3-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine
CID 90389598
cis-(1S,3R)-3-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]cyclopentane-1,3-diamine
CID 90389836
1-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 661366
3-[2-[4-[4-(2-Methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-8-(1-oxidopyridin-1-ium-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine
CID 44438093
1-(4-ethoxyphenyl)-N-[1-(3-piperidin-4-ylpropyl)pyrazol-3-yl]triazolo[4,5-d]pyrimidin-5-amine
CID 90655894
4-chloro-N-(4-methoxyphenyl)-6-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-1,3,5-triazin-2-amine
CID 145951162
N-(1-ethylpyrazol-4-yl)-1-(4-methoxyphenyl)-3-methylpyrazolo[3,4-d]pyrimidin-6-amine
CID 168272692

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidine;3-(4-methoxyphenyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine;1-(1-methylpiperidin-1-ium-4-yl)pyrazol-4-amine;chloride?
The IUPAC name of 5-chloro-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidine;3-(4-methoxyphenyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine;1-(1-methylpiperidin-1-ium-4-yl)pyrazol-4-amine;chloride (CID 159569381) is 5-chloro-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidine;3-(4-methoxyphenyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine;1-(1-methylpiperidin-1-ium-4-yl)pyrazol-4-amine;chloride.
What is the SMILES notation for 5-chloro-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidine;3-(4-methoxyphenyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine;1-(1-methylpiperidin-1-ium-4-yl)pyrazol-4-amine;chloride?
The canonical SMILES for 5-chloro-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidine;3-(4-methoxyphenyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine;1-(1-methylpiperidin-1-ium-4-yl)pyrazol-4-amine;chloride is COc1ccc(-n2nnc3cnc(Cl)nc32)cc1.COc1ccc(-n2nnc3cnc(Nc4cnn(C5CCN(C)CC5)c4)nc32)cc1.C[NH+]1CCC(n2cc(N)cn2)CC1.[Cl-].
What is the InChIKey of 5-chloro-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidine;3-(4-methoxyphenyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine;1-(1-methylpiperidin-1-ium-4-yl)pyrazol-4-amine;chloride?
The InChIKey is PQRZAZVJMFZJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N9O.C11H8ClN5O.C9H16N4.ClH/c1-27-9-7-15(8-10-27)28-13-14(11-22-28)23-20-21-12-18-19(24-20)29(26-25-18)16-3-5-17(30-2)6-4-16;1-18-8-4-2-7(3-5-8)17-10-9(15-16-17)6-13-11(12)14-10;1-12-4-2-9(3-5-12)13-7-8(10)6-11-13;/h3-6,11-13,15H,7-10H2,1-2H3,(H,21,23,24);2-6H,1H3;6-7,9H,2-5,10H2,1H3;1H.
What are the key properties of 5-chloro-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidine;3-(4-methoxyphenyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine;1-(1-methylpiperidin-1-ium-4-yl)pyrazol-4-amine;chloride?
5-chloro-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidine;3-(4-methoxyphenyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine;1-(1-methylpiperidin-1-ium-4-yl)pyrazol-4-amine;chloride has a molecular weight of 883.85 g/mol, XLogP of 0.62, 8 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidine;3-(4-methoxyphenyl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine;1-(1-methylpiperidin-1-ium-4-yl)pyrazol-4-amine;chloride is sourced from PubChem (CID 159569381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).