2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-cyano-1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide

C18H21N9O — CID 122196247

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-cyano-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)c(C#N)n1
InChIInChI=1S/C18H21N9O/c1-26-10-15(14(8-19)24-26)22-17(28)16-7-6-11-9-21-18(25-27(11)16)23-13-5-3-2-4-12(13)20/h6-7,9-10,12-13H,2-5,20H2,1H3,(H,22,28)(H,23,25)/t12-,13+/m0/s1
InChIKeyHUHRNIHSHWKZQT-QWHCGFSZSA-N
MW379.43 g/mol
LogP1.27
Rot. Bonds4

About 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-cyano-1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide

2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-cyano-1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide (PubChem CID 122196247) has the molecular formula C18H21N9O and a molecular weight of 379.43 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-cyano-1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-cyano-1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
PubChem CID122196247
Molecular FormulaC18H21N9O
Molecular Weight379.43 g/mol
Exact Mass379.19
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-cyano-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)c(C#N)n1
InChIInChI=1S/C18H21N9O/c1-26-10-15(14(8-19)24-26)22-17(28)16-7-6-11-9-21-18(25-27(11)16)23-13-5-3-2-4-12(13)20/h6-7,9-10,12-13H,2-5,20H2,1H3,(H,22,28)(H,23,25)/t12-,13+/m0/s1
InChIKeyHUHRNIHSHWKZQT-QWHCGFSZSA-N
XLogP1.27
TPSA138.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-cyano-1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-cyano-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-(3-cyano-1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide (CID 122196247) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-cyano-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-(3-cyano-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-(3-cyano-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)c(C#N)n1.
What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-cyano-1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
The InChIKey is HUHRNIHSHWKZQT-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H21N9O/c1-26-10-15(14(8-19)24-26)22-17(28)16-7-6-11-9-21-18(25-27(11)16)23-13-5-3-2-4-12(13)20/h6-7,9-10,12-13H,2-5,20H2,1H3,(H,22,28)(H,23,25)/t12-,13+/m0/s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-cyano-1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-cyano-1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide has a molecular weight of 379.43 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(3-cyano-1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide is sourced from PubChem (CID 122196247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).