5-[[(2R)-2-aminocyclohexyl]amino]-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide

C20H26N8O3 — CID 44565681

IUPAC5-[[(2R)-2-aminocyclohexyl]amino]-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide
SMILESCOc1cc(Nc2nc(NC3CCCC[C@H]3N)n3ncnc3c2C(N)=O)cc(OC)c1
InChIInChI=1S/C20H26N8O3/c1-30-12-7-11(8-13(9-12)31-2)25-18-16(17(22)29)19-23-10-24-28(19)20(27-18)26-15-6-4-3-5-14(15)21/h7-10,14-15,25H,3-6,21H2,1-2H3,(H2,22,29)(H,26,27)/t14-,15?/m1/s1
InChIKeyRVIMFNLCTIXVKN-GICMACPYSA-N
MW426.48 g/mol
LogP1.67
Rot. Bonds7

About 5-[[(2R)-2-aminocyclohexyl]amino]-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide

5-[[(2R)-2-aminocyclohexyl]amino]-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide (PubChem CID 44565681) has the molecular formula C20H26N8O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is 5-[[(2R)-2-aminocyclohexyl]amino]-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide.

Molecular Properties

Compound Name5-[[(2R)-2-aminocyclohexyl]amino]-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide
PubChem CID44565681
Molecular FormulaC20H26N8O3
Molecular Weight426.48 g/mol
Exact Mass426.21
IUPAC Name5-[[(2R)-2-aminocyclohexyl]amino]-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide
SMILESCOc1cc(Nc2nc(NC3CCCC[C@H]3N)n3ncnc3c2C(N)=O)cc(OC)c1
InChIInChI=1S/C20H26N8O3/c1-30-12-7-11(8-13(9-12)31-2)25-18-16(17(22)29)19-23-10-24-28(19)20(27-18)26-15-6-4-3-5-14(15)21/h7-10,14-15,25H,3-6,21H2,1-2H3,(H2,22,29)(H,26,27)/t14-,15?/m1/s1
InChIKeyRVIMFNLCTIXVKN-GICMACPYSA-N
XLogP1.67
TPSA154.71 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2R)-2-aminocyclohexyl]amino]-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide?
The IUPAC name of 5-[[(2R)-2-aminocyclohexyl]amino]-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide (CID 44565681) is 5-[[(2R)-2-aminocyclohexyl]amino]-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide.
What is the SMILES notation for 5-[[(2R)-2-aminocyclohexyl]amino]-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide?
The canonical SMILES for 5-[[(2R)-2-aminocyclohexyl]amino]-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide is COc1cc(Nc2nc(NC3CCCC[C@H]3N)n3ncnc3c2C(N)=O)cc(OC)c1.
What is the InChIKey of 5-[[(2R)-2-aminocyclohexyl]amino]-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide?
The InChIKey is RVIMFNLCTIXVKN-GICMACPYSA-N. The full InChI is InChI=1S/C20H26N8O3/c1-30-12-7-11(8-13(9-12)31-2)25-18-16(17(22)29)19-23-10-24-28(19)20(27-18)26-15-6-4-3-5-14(15)21/h7-10,14-15,25H,3-6,21H2,1-2H3,(H2,22,29)(H,26,27)/t14-,15?/m1/s1.
What are the key properties of 5-[[(2R)-2-aminocyclohexyl]amino]-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide?
5-[[(2R)-2-aminocyclohexyl]amino]-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide has a molecular weight of 426.48 g/mol, XLogP of 1.67, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R)-2-aminocyclohexyl]amino]-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide is sourced from PubChem (CID 44565681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).