3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylpyrazolo[3,4-b]pyridin-4-yl)amino]-1,2,4-triazine-6-carboxamide

C17H22N10O — CID 72705994

IUPAC3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylpyrazolo[3,4-b]pyridin-4-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESCn1ncc2c(Nc3nc(N[C@@H]4CCCC[C@@H]4N)nnc3C(N)=O)ccnc21
InChIInChI=1S/C17H22N10O/c1-27-16-9(8-21-27)11(6-7-20-16)22-15-13(14(19)28)25-26-17(24-15)23-12-5-3-2-4-10(12)18/h6-8,10,12H,2-5,18H2,1H3,(H2,19,28)(H2,20,22,23,24,26)/t10-,12+/m0/s1
InChIKeyAYGJTSFJHOLDHC-CMPLNLGQSA-N
MW382.43 g/mol
LogP0.68
Rot. Bonds5

About 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylpyrazolo[3,4-b]pyridin-4-yl)amino]-1,2,4-triazine-6-carboxamide

3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylpyrazolo[3,4-b]pyridin-4-yl)amino]-1,2,4-triazine-6-carboxamide (PubChem CID 72705994) has the molecular formula C17H22N10O and a molecular weight of 382.43 g/mol. Its IUPAC name is 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylpyrazolo[3,4-b]pyridin-4-yl)amino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylpyrazolo[3,4-b]pyridin-4-yl)amino]-1,2,4-triazine-6-carboxamide
PubChem CID72705994
Molecular FormulaC17H22N10O
Molecular Weight382.43 g/mol
Exact Mass382.20
IUPAC Name3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylpyrazolo[3,4-b]pyridin-4-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESCn1ncc2c(Nc3nc(N[C@@H]4CCCC[C@@H]4N)nnc3C(N)=O)ccnc21
InChIInChI=1S/C17H22N10O/c1-27-16-9(8-21-27)11(6-7-20-16)22-15-13(14(19)28)25-26-17(24-15)23-12-5-3-2-4-10(12)18/h6-8,10,12H,2-5,18H2,1H3,(H2,19,28)(H2,20,22,23,24,26)/t10-,12+/m0/s1
InChIKeyAYGJTSFJHOLDHC-CMPLNLGQSA-N
XLogP0.68
TPSA162.55 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylpyrazolo[3,4-b]pyridin-4-yl)amino]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylpyrazolo[3,4-b]pyridin-4-yl)amino]-1,2,4-triazine-6-carboxamide (CID 72705994) is 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylpyrazolo[3,4-b]pyridin-4-yl)amino]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylpyrazolo[3,4-b]pyridin-4-yl)amino]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylpyrazolo[3,4-b]pyridin-4-yl)amino]-1,2,4-triazine-6-carboxamide is Cn1ncc2c(Nc3nc(N[C@@H]4CCCC[C@@H]4N)nnc3C(N)=O)ccnc21.
What is the InChIKey of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylpyrazolo[3,4-b]pyridin-4-yl)amino]-1,2,4-triazine-6-carboxamide?
The InChIKey is AYGJTSFJHOLDHC-CMPLNLGQSA-N. The full InChI is InChI=1S/C17H22N10O/c1-27-16-9(8-21-27)11(6-7-20-16)22-15-13(14(19)28)25-26-17(24-15)23-12-5-3-2-4-10(12)18/h6-8,10,12H,2-5,18H2,1H3,(H2,19,28)(H2,20,22,23,24,26)/t10-,12+/m0/s1.
What are the key properties of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylpyrazolo[3,4-b]pyridin-4-yl)amino]-1,2,4-triazine-6-carboxamide?
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylpyrazolo[3,4-b]pyridin-4-yl)amino]-1,2,4-triazine-6-carboxamide has a molecular weight of 382.43 g/mol, XLogP of 0.68, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylpyrazolo[3,4-b]pyridin-4-yl)amino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 72705994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).