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

C18H21N9OS — CID 71541816

IUPAC3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(4-pyrimidin-2-ylthiophen-2-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESNC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cc(-c2ncccn2)cs1
InChIInChI=1S/C18H21N9OS/c19-11-4-1-2-5-12(11)23-18-25-17(14(15(20)28)26-27-18)24-13-8-10(9-29-13)16-21-6-3-7-22-16/h3,6-9,11-12H,1-2,4-5,19H2,(H2,20,28)(H2,23,24,25,27)/t11-,12+/m0/s1
InChIKeyGYUVWNODMZVLCO-NWDGAFQWSA-N
MW411.50 g/mol
LogP1.91
Rot. Bonds6

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

3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(4-pyrimidin-2-ylthiophen-2-yl)amino]-1,2,4-triazine-6-carboxamide (PubChem CID 71541816) has the molecular formula C18H21N9OS and a molecular weight of 411.50 g/mol. Its IUPAC name is 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(4-pyrimidin-2-ylthiophen-2-yl)amino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(4-pyrimidin-2-ylthiophen-2-yl)amino]-1,2,4-triazine-6-carboxamide
PubChem CID71541816
Molecular FormulaC18H21N9OS
Molecular Weight411.50 g/mol
Exact Mass411.16
IUPAC Name3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(4-pyrimidin-2-ylthiophen-2-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESNC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cc(-c2ncccn2)cs1
InChIInChI=1S/C18H21N9OS/c19-11-4-1-2-5-12(11)23-18-25-17(14(15(20)28)26-27-18)24-13-8-10(9-29-13)16-21-6-3-7-22-16/h3,6-9,11-12H,1-2,4-5,19H2,(H2,20,28)(H2,23,24,25,27)/t11-,12+/m0/s1
InChIKeyGYUVWNODMZVLCO-NWDGAFQWSA-N
XLogP1.91
TPSA157.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(4-pyrimidin-2-ylthiophen-2-yl)amino]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(4-pyrimidin-2-ylthiophen-2-yl)amino]-1,2,4-triazine-6-carboxamide (CID 71541816) is 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(4-pyrimidin-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-pyrimidin-2-ylthiophen-2-yl)amino]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(4-pyrimidin-2-ylthiophen-2-yl)amino]-1,2,4-triazine-6-carboxamide is NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cc(-c2ncccn2)cs1.
What is the InChIKey of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(4-pyrimidin-2-ylthiophen-2-yl)amino]-1,2,4-triazine-6-carboxamide?
The InChIKey is GYUVWNODMZVLCO-NWDGAFQWSA-N. The full InChI is InChI=1S/C18H21N9OS/c19-11-4-1-2-5-12(11)23-18-25-17(14(15(20)28)26-27-18)24-13-8-10(9-29-13)16-21-6-3-7-22-16/h3,6-9,11-12H,1-2,4-5,19H2,(H2,20,28)(H2,23,24,25,27)/t11-,12+/m0/s1.
What are the key properties of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(4-pyrimidin-2-ylthiophen-2-yl)amino]-1,2,4-triazine-6-carboxamide?
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(4-pyrimidin-2-ylthiophen-2-yl)amino]-1,2,4-triazine-6-carboxamide has a molecular weight of 411.50 g/mol, XLogP of 1.91, 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-[(4-pyrimidin-2-ylthiophen-2-yl)amino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 71541816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).