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

C19H22N8OS — CID 90308876

IUPAC3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(4-pyridin-2-ylthiophen-2-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESNC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cc(-c2ccccn2)cs1
InChIInChI=1S/C19H22N8OS/c20-12-5-1-2-7-14(12)23-19-25-18(16(17(21)28)26-27-19)24-15-9-11(10-29-15)13-6-3-4-8-22-13/h3-4,6,8-10,12,14H,1-2,5,7,20H2,(H2,21,28)(H2,23,24,25,27)/t12-,14+/m0/s1
InChIKeyQFPWOOCYUXQWLJ-GXTWGEPZSA-N
MW410.51 g/mol
LogP2.52
Rot. Bonds6

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

3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(4-pyridin-2-ylthiophen-2-yl)amino]-1,2,4-triazine-6-carboxamide (PubChem CID 90308876) has the molecular formula C19H22N8OS and a molecular weight of 410.51 g/mol. Its IUPAC name is 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(4-pyridin-2-ylthiophen-2-yl)amino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(4-pyridin-2-ylthiophen-2-yl)amino]-1,2,4-triazine-6-carboxamide
PubChem CID90308876
Molecular FormulaC19H22N8OS
Molecular Weight410.51 g/mol
Exact Mass410.16
IUPAC Name3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(4-pyridin-2-ylthiophen-2-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESNC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cc(-c2ccccn2)cs1
InChIInChI=1S/C19H22N8OS/c20-12-5-1-2-7-14(12)23-19-25-18(16(17(21)28)26-27-19)24-15-9-11(10-29-15)13-6-3-4-8-22-13/h3-4,6,8-10,12,14H,1-2,5,7,20H2,(H2,21,28)(H2,23,24,25,27)/t12-,14+/m0/s1
InChIKeyQFPWOOCYUXQWLJ-GXTWGEPZSA-N
XLogP2.52
TPSA144.73 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Launch Full Analysis

Related Compounds

3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(4-pyrimidin-2-ylthiophen-2-yl)amino]-1,2,4-triazine-6-carboxamide
CID 71541816
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(1-benzothiophen-3-ylamino)-1,2,4-triazine-6-carboxamide
CID 89484430
3-((1R,2S)-2-aminocyclohexylamino)-5-(benzo[b]thiophen-4-ylamino)-1,2,4-triazine-6-carboxamide
CID 89484446
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(1-benzothiophen-5-ylamino)-1,2,4-triazine-6-carboxamide
CID 89484488
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(4-phenyl-1,3-thiazol-2-yl)amino]-1,2,4-triazine-6-carboxamide
CID 89484609
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(1-benzothiophen-2-ylamino)-1,2,4-triazine-6-carboxamide
CID 89484698
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(4-phenylthiophen-2-yl)amino]-1,2,4-triazine-6-carboxamide
CID 117709696
N-ethyl-1-{6-[({[2-(trifluoromethyl)phenyl]carbamoyl}methyl)sulfanyl]pyridazin-3-yl}-1H-imidazole-4-carboxamide
CID 49663756
N-Ethyl-1-{6-[({[3-(trifluoromethyl)phenyl]carbamoyl}methyl)sulfanyl]pyridazin-3-YL}-1H-imidazole-4-carboxamide
CID 50846881
N-methyl-1-(6-{[({[4-(trifluoromethyl)phenyl]methyl}carbamoyl)methyl]sulfanyl}pyridazin-3-yl)-1H-imidazole-4-carboxamide
CID 49663766
6-phenyl-N-(thiophen-2-ylmethyl)-8-(trifluoromethyl)imidazo[1,2-b]pyridazine-2-carboxamide
CID 57775012
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(2-fluoro-5-phenyl-3-pyridinyl)amino]-1,2,4-triazine-6-carboxamide
CID 89484715

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(4-pyridin-2-ylthiophen-2-yl)amino]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(4-pyridin-2-ylthiophen-2-yl)amino]-1,2,4-triazine-6-carboxamide (CID 90308876) is 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(4-pyridin-2-ylthiophen-2-yl)amino]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(4-pyridin-2-ylthiophen-2-yl)amino]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(4-pyridin-2-ylthiophen-2-yl)amino]-1,2,4-triazine-6-carboxamide is NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cc(-c2ccccn2)cs1.
What is the InChIKey of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(4-pyridin-2-ylthiophen-2-yl)amino]-1,2,4-triazine-6-carboxamide?
The InChIKey is QFPWOOCYUXQWLJ-GXTWGEPZSA-N. The full InChI is InChI=1S/C19H22N8OS/c20-12-5-1-2-7-14(12)23-19-25-18(16(17(21)28)26-27-19)24-15-9-11(10-29-15)13-6-3-4-8-22-13/h3-4,6,8-10,12,14H,1-2,5,7,20H2,(H2,21,28)(H2,23,24,25,27)/t12-,14+/m0/s1.
What are the key properties of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(4-pyridin-2-ylthiophen-2-yl)amino]-1,2,4-triazine-6-carboxamide?
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(4-pyridin-2-ylthiophen-2-yl)amino]-1,2,4-triazine-6-carboxamide has a molecular weight of 410.51 g/mol, XLogP of 2.52, 6 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-[(4-pyridin-2-ylthiophen-2-yl)amino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 90308876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).