cyclohexanamine;2-methylsulfonyl-N-[(1S)-1-phenylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;4-N-[(1S)-1-phenylethyl]-2-N-piperidin-4-yl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine

C44H63N13O2S — CID 158376609

IUPACcyclohexanamine;2-methylsulfonyl-N-[(1S)-1-phenylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;4-N-[(1S)-1-phenylethyl]-2-N-piperidin-4-yl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
SMILESCC(C)c1cnn2c(N[C@@H](C)c3ccccc3)nc(NC3CCNCC3)nc12.CC(C)c1cnn2c(N[C@@H](C)c3ccccc3)nc(S(C)(=O)=O)nc12.NC1CCCCC1
InChIInChI=1S/C21H29N7.C17H21N5O2S.C6H13N/c1-14(2)18-13-23-28-19(18)26-20(25-17-9-11-22-12-10-17)27-21(28)24-15(3)16-7-5-4-6-8-16;1-11(2)14-10-18-22-15(14)20-17(25(4,23)24)21-16(22)19-12(3)13-8-6-5-7-9-13;7-6-4-2-1-3-5-6/h4-8,13-15,17,22H,9-12H2,1-3H3,(H2,24,25,26,27);5-12H,1-4H3,(H,19,20,21);6H,1-5,7H2/t15-;12-;/m00./s1
InChIKeyGVGYJLVVZMHVNB-MNHBYHHDSA-N
MW838.14 g/mol
LogP7.69
Rot. Bonds11

About cyclohexanamine;2-methylsulfonyl-N-[(1S)-1-phenylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;4-N-[(1S)-1-phenylethyl]-2-N-piperidin-4-yl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine

cyclohexanamine;2-methylsulfonyl-N-[(1S)-1-phenylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;4-N-[(1S)-1-phenylethyl]-2-N-piperidin-4-yl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine (PubChem CID 158376609) has the molecular formula C44H63N13O2S and a molecular weight of 838.14 g/mol. Its IUPAC name is cyclohexanamine;2-methylsulfonyl-N-[(1S)-1-phenylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;4-N-[(1S)-1-phenylethyl]-2-N-piperidin-4-yl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine.

Molecular Properties

Compound Namecyclohexanamine;2-methylsulfonyl-N-[(1S)-1-phenylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;4-N-[(1S)-1-phenylethyl]-2-N-piperidin-4-yl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
PubChem CID158376609
Molecular FormulaC44H63N13O2S
Molecular Weight838.14 g/mol
Exact Mass837.49
IUPAC Namecyclohexanamine;2-methylsulfonyl-N-[(1S)-1-phenylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;4-N-[(1S)-1-phenylethyl]-2-N-piperidin-4-yl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
SMILESCC(C)c1cnn2c(N[C@@H](C)c3ccccc3)nc(NC3CCNCC3)nc12.CC(C)c1cnn2c(N[C@@H](C)c3ccccc3)nc(S(C)(=O)=O)nc12.NC1CCCCC1
InChIInChI=1S/C21H29N7.C17H21N5O2S.C6H13N/c1-14(2)18-13-23-28-19(18)26-20(25-17-9-11-22-12-10-17)27-21(28)24-15(3)16-7-5-4-6-8-16;1-11(2)14-10-18-22-15(14)20-17(25(4,23)24)21-16(22)19-12(3)13-8-6-5-7-9-13;7-6-4-2-1-3-5-6/h4-8,13-15,17,22H,9-12H2,1-3H3,(H2,24,25,26,27);5-12H,1-4H3,(H,19,20,21);6H,1-5,7H2/t15-;12-;/m00./s1
InChIKeyGVGYJLVVZMHVNB-MNHBYHHDSA-N
XLogP7.69
TPSA194.44 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.14
LogP ≤ 57.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze cyclohexanamine;2-methylsulfonyl-N-[(1S)-1-phenylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;4-N-[(1S)-1-phenylethyl]-2-N-piperidin-4-yl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclohexanamine;2-methylsulfonyl-N-[(1S)-1-phenylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;4-N-[(1S)-1-phenylethyl]-2-N-piperidin-4-yl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine?
The IUPAC name of cyclohexanamine;2-methylsulfonyl-N-[(1S)-1-phenylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;4-N-[(1S)-1-phenylethyl]-2-N-piperidin-4-yl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine (CID 158376609) is cyclohexanamine;2-methylsulfonyl-N-[(1S)-1-phenylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;4-N-[(1S)-1-phenylethyl]-2-N-piperidin-4-yl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine.
What is the SMILES notation for cyclohexanamine;2-methylsulfonyl-N-[(1S)-1-phenylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;4-N-[(1S)-1-phenylethyl]-2-N-piperidin-4-yl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine?
The canonical SMILES for cyclohexanamine;2-methylsulfonyl-N-[(1S)-1-phenylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;4-N-[(1S)-1-phenylethyl]-2-N-piperidin-4-yl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine is CC(C)c1cnn2c(N[C@@H](C)c3ccccc3)nc(NC3CCNCC3)nc12.CC(C)c1cnn2c(N[C@@H](C)c3ccccc3)nc(S(C)(=O)=O)nc12.NC1CCCCC1.
What is the InChIKey of cyclohexanamine;2-methylsulfonyl-N-[(1S)-1-phenylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;4-N-[(1S)-1-phenylethyl]-2-N-piperidin-4-yl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine?
The InChIKey is GVGYJLVVZMHVNB-MNHBYHHDSA-N. The full InChI is InChI=1S/C21H29N7.C17H21N5O2S.C6H13N/c1-14(2)18-13-23-28-19(18)26-20(25-17-9-11-22-12-10-17)27-21(28)24-15(3)16-7-5-4-6-8-16;1-11(2)14-10-18-22-15(14)20-17(25(4,23)24)21-16(22)19-12(3)13-8-6-5-7-9-13;7-6-4-2-1-3-5-6/h4-8,13-15,17,22H,9-12H2,1-3H3,(H2,24,25,26,27);5-12H,1-4H3,(H,19,20,21);6H,1-5,7H2/t15-;12-;/m00./s1.
What are the key properties of cyclohexanamine;2-methylsulfonyl-N-[(1S)-1-phenylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;4-N-[(1S)-1-phenylethyl]-2-N-piperidin-4-yl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine?
cyclohexanamine;2-methylsulfonyl-N-[(1S)-1-phenylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;4-N-[(1S)-1-phenylethyl]-2-N-piperidin-4-yl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine has a molecular weight of 838.14 g/mol, XLogP of 7.69, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanamine;2-methylsulfonyl-N-[(1S)-1-phenylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;4-N-[(1S)-1-phenylethyl]-2-N-piperidin-4-yl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine is sourced from PubChem (CID 158376609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).