2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide

C17H22N8O — CID 122541847

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
SMILESCn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CCCC[C@@H]4N)nn23)cn1
InChIInChI=1S/C17H22N8O/c1-24-10-11(8-20-24)21-16(26)15-7-6-12-9-19-17(23-25(12)15)22-14-5-3-2-4-13(14)18/h6-10,13-14H,2-5,18H2,1H3,(H,21,26)(H,22,23)/t13-,14+/m0/s1
InChIKeyWFYSAGMLCPEKCI-UONOGXRCSA-N
MW354.42 g/mol
LogP1.40
Rot. Bonds4

About 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide

2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide (PubChem CID 122541847) has the molecular formula C17H22N8O and a molecular weight of 354.42 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
PubChem CID122541847
Molecular FormulaC17H22N8O
Molecular Weight354.42 g/mol
Exact Mass354.19
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
SMILESCn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CCCC[C@@H]4N)nn23)cn1
InChIInChI=1S/C17H22N8O/c1-24-10-11(8-20-24)21-16(26)15-7-6-12-9-19-17(23-25(12)15)22-14-5-3-2-4-13(14)18/h6-10,13-14H,2-5,18H2,1H3,(H,21,26)(H,22,23)/t13-,14+/m0/s1
InChIKeyWFYSAGMLCPEKCI-UONOGXRCSA-N
XLogP1.40
TPSA115.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide with MolForge

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Related Compounds

7-[[4-[4-[(dimethylamino)methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]-~{N},3-dimethyl-imidazo[1,5-a]pyridine-1-carboxamide
CID 155925933
6-methyl-N-(1-pyridin-4-ylpyrazol-3-yl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 53328248
6-methyl-N-(1-phenylpyrazol-3-yl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 53330913
6-methyl-N-(1-pyridin-2-ylpyrazol-3-yl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 53330916
(R)-N-(1-Benzyl-1H-pyrazol-4-yl)-9-methyl-6-oxo-6,7,8,9-tetrahydropyrido[3',2':4,5]pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 53230343
5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(triazol-2-yl)-2-pyridinyl]amino]pyridine-2-carboxamide
CID 71547422
2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122196065
US10040798, Example 19
CID 122196066
US10040798, Example 6
CID 122196171
N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-2-[[(3R)-piperidin-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122196174
US10040798, Example 16
CID 122196175
2-[[(3R)-azepan-3-yl]amino]-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122196178

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide (CID 122541847) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide.
What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide is Cn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CCCC[C@@H]4N)nn23)cn1.
What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
The InChIKey is WFYSAGMLCPEKCI-UONOGXRCSA-N. The full InChI is InChI=1S/C17H22N8O/c1-24-10-11(8-20-24)21-16(26)15-7-6-12-9-19-17(23-25(12)15)22-14-5-3-2-4-13(14)18/h6-10,13-14H,2-5,18H2,1H3,(H,21,26)(H,22,23)/t13-,14+/m0/s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide has a molecular weight of 354.42 g/mol, XLogP of 1.40, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide is sourced from PubChem (CID 122541847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).