3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[1-(1-methylpyrazol-4-yl)indol-4-yl]amino]-1,2,4-triazine-6-carboxamide

C22H26N10O — CID 71541815

IUPAC3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[1-(1-methylpyrazol-4-yl)indol-4-yl]amino]-1,2,4-triazine-6-carboxamide
SMILESCn1cc(-n2ccc3c(Nc4nc(N[C@@H]5CCCC[C@@H]5N)nnc4C(N)=O)cccc32)cn1
InChIInChI=1S/C22H26N10O/c1-31-12-13(11-25-31)32-10-9-14-16(7-4-8-18(14)32)26-21-19(20(24)33)29-30-22(28-21)27-17-6-3-2-5-15(17)23/h4,7-12,15,17H,2-3,5-6,23H2,1H3,(H2,24,33)(H2,26,27,28,30)/t15-,17+/m0/s1
InChIKeyXAJJSMHLMMKQNY-DOTOQJQBSA-N
MW446.52 g/mol
LogP2.07
Rot. Bonds6

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

3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[1-(1-methylpyrazol-4-yl)indol-4-yl]amino]-1,2,4-triazine-6-carboxamide (PubChem CID 71541815) has the molecular formula C22H26N10O and a molecular weight of 446.52 g/mol. Its IUPAC name is 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[1-(1-methylpyrazol-4-yl)indol-4-yl]amino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[1-(1-methylpyrazol-4-yl)indol-4-yl]amino]-1,2,4-triazine-6-carboxamide
PubChem CID71541815
Molecular FormulaC22H26N10O
Molecular Weight446.52 g/mol
Exact Mass446.23
IUPAC Name3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[1-(1-methylpyrazol-4-yl)indol-4-yl]amino]-1,2,4-triazine-6-carboxamide
SMILESCn1cc(-n2ccc3c(Nc4nc(N[C@@H]5CCCC[C@@H]5N)nnc4C(N)=O)cccc32)cn1
InChIInChI=1S/C22H26N10O/c1-31-12-13(11-25-31)32-10-9-14-16(7-4-8-18(14)32)26-21-19(20(24)33)29-30-22(28-21)27-17-6-3-2-5-15(17)23/h4,7-12,15,17H,2-3,5-6,23H2,1H3,(H2,24,33)(H2,26,27,28,30)/t15-,17+/m0/s1
InChIKeyXAJJSMHLMMKQNY-DOTOQJQBSA-N
XLogP2.07
TPSA154.59 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[1-(1-methylpyrazol-4-yl)indol-4-yl]amino]-1,2,4-triazine-6-carboxamide with MolForge

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Launch Full Analysis

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[1-(1-methylpyrazol-4-yl)indol-4-yl]amino]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[1-(1-methylpyrazol-4-yl)indol-4-yl]amino]-1,2,4-triazine-6-carboxamide (CID 71541815) is 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[1-(1-methylpyrazol-4-yl)indol-4-yl]amino]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[1-(1-methylpyrazol-4-yl)indol-4-yl]amino]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[1-(1-methylpyrazol-4-yl)indol-4-yl]amino]-1,2,4-triazine-6-carboxamide is Cn1cc(-n2ccc3c(Nc4nc(N[C@@H]5CCCC[C@@H]5N)nnc4C(N)=O)cccc32)cn1.
What is the InChIKey of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[1-(1-methylpyrazol-4-yl)indol-4-yl]amino]-1,2,4-triazine-6-carboxamide?
The InChIKey is XAJJSMHLMMKQNY-DOTOQJQBSA-N. The full InChI is InChI=1S/C22H26N10O/c1-31-12-13(11-25-31)32-10-9-14-16(7-4-8-18(14)32)26-21-19(20(24)33)29-30-22(28-21)27-17-6-3-2-5-15(17)23/h4,7-12,15,17H,2-3,5-6,23H2,1H3,(H2,24,33)(H2,26,27,28,30)/t15-,17+/m0/s1.
What are the key properties of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[1-(1-methylpyrazol-4-yl)indol-4-yl]amino]-1,2,4-triazine-6-carboxamide?
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[1-(1-methylpyrazol-4-yl)indol-4-yl]amino]-1,2,4-triazine-6-carboxamide has a molecular weight of 446.52 g/mol, XLogP of 2.07, 6 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-(1-methylpyrazol-4-yl)indol-4-yl]amino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 71541815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).