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

C18H23N9O — CID 118097615

IUPAC3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylpyrrolo[2,3-c]pyridin-4-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESCn1ccc2c(Nc3nc(N[C@@H]4CCCC[C@@H]4N)nnc3C(N)=O)cncc21
InChIInChI=1S/C18H23N9O/c1-27-7-6-10-13(8-21-9-14(10)27)22-17-15(16(20)28)25-26-18(24-17)23-12-5-3-2-4-11(12)19/h6-9,11-12H,2-5,19H2,1H3,(H2,20,28)(H2,22,23,24,26)/t11-,12+/m0/s1
InChIKeyAWMHYLZKQLCXFK-NWDGAFQWSA-N
MW381.44 g/mol
LogP1.28
Rot. Bonds5

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

3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylpyrrolo[2,3-c]pyridin-4-yl)amino]-1,2,4-triazine-6-carboxamide (PubChem CID 118097615) has the molecular formula C18H23N9O and a molecular weight of 381.44 g/mol. Its IUPAC name is 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylpyrrolo[2,3-c]pyridin-4-yl)amino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylpyrrolo[2,3-c]pyridin-4-yl)amino]-1,2,4-triazine-6-carboxamide
PubChem CID118097615
Molecular FormulaC18H23N9O
Molecular Weight381.44 g/mol
Exact Mass381.20
IUPAC Name3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylpyrrolo[2,3-c]pyridin-4-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESCn1ccc2c(Nc3nc(N[C@@H]4CCCC[C@@H]4N)nnc3C(N)=O)cncc21
InChIInChI=1S/C18H23N9O/c1-27-7-6-10-13(8-21-9-14(10)27)22-17-15(16(20)28)25-26-18(24-17)23-12-5-3-2-4-11(12)19/h6-9,11-12H,2-5,19H2,1H3,(H2,20,28)(H2,22,23,24,26)/t11-,12+/m0/s1
InChIKeyAWMHYLZKQLCXFK-NWDGAFQWSA-N
XLogP1.28
TPSA149.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Related Compounds

3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylpyrazolo[3,4-b]pyridin-4-yl)amino]-1,2,4-triazine-6-carboxamide
CID 72705994
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(pyrazolo[1,5-a]pyridin-3-ylamino)-1,2,4-triazine-6-carboxamide
CID 118097546
3-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-[(1,6-dimethylindol-4-yl)amino]-1,2,4-triazine-6-carboxamide
CID 89484437
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylpyrazol-4-yl)amino]-1,2,4-triazine-6-carboxamide
CID 72705057
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[1-(1-methylpyrazol-3-yl)indazol-4-yl]amino]-1,2,4-triazine-6-carboxamide
CID 89484526
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[1-(2-ethoxyethyl)indazol-4-yl]amino]-1,2,4-triazine-6-carboxamide
CID 89484694
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[[2-methyl-6-(1-methylpyrazol-4-yl)indazol-4-yl]amino]-1,2,4-triazine-6-carboxamide
CID 90308674
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(4-fluoroanilino)-1,2,4-triazine-6-carboxamide
CID 118097531
6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(1-methylindol-4-yl)amino]pyridine-3-carboxamide
CID 67509617
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-methylanilino)-1,2,4-triazine-6-carboxamide
CID 72551286
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(3-methyl-1,2-thiazol-5-yl)amino]-1,2,4-triazine-6-carboxamide
CID 72705802
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1,7-dimethylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide
CID 89484521

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylpyrrolo[2,3-c]pyridin-4-yl)amino]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylpyrrolo[2,3-c]pyridin-4-yl)amino]-1,2,4-triazine-6-carboxamide (CID 118097615) is 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylpyrrolo[2,3-c]pyridin-4-yl)amino]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylpyrrolo[2,3-c]pyridin-4-yl)amino]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylpyrrolo[2,3-c]pyridin-4-yl)amino]-1,2,4-triazine-6-carboxamide is Cn1ccc2c(Nc3nc(N[C@@H]4CCCC[C@@H]4N)nnc3C(N)=O)cncc21.
What is the InChIKey of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylpyrrolo[2,3-c]pyridin-4-yl)amino]-1,2,4-triazine-6-carboxamide?
The InChIKey is AWMHYLZKQLCXFK-NWDGAFQWSA-N. The full InChI is InChI=1S/C18H23N9O/c1-27-7-6-10-13(8-21-9-14(10)27)22-17-15(16(20)28)25-26-18(24-17)23-12-5-3-2-4-11(12)19/h6-9,11-12H,2-5,19H2,1H3,(H2,20,28)(H2,22,23,24,26)/t11-,12+/m0/s1.
What are the key properties of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylpyrrolo[2,3-c]pyridin-4-yl)amino]-1,2,4-triazine-6-carboxamide?
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylpyrrolo[2,3-c]pyridin-4-yl)amino]-1,2,4-triazine-6-carboxamide has a molecular weight of 381.44 g/mol, XLogP of 1.28, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(1-methylpyrrolo[2,3-c]pyridin-4-yl)amino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 118097615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).