4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine;N-(cyclohexylmethyl)-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;(4-methylcyclohexyl)methanamine

C33H53ClN10S2 — CID 167551372

IUPAC4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine;N-(cyclohexylmethyl)-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;(4-methylcyclohexyl)methanamine
SMILESCC1CCC(CN)CC1.CSc1nc(Cl)n2ncc(C(C)C)c2n1.CSc1nc(NCC2CCCCC2)n2ncc(C(C)C)c2n1
InChIInChI=1S/C16H25N5S.C9H11ClN4S.C8H17N/c1-11(2)13-10-18-21-14(13)19-16(22-3)20-15(21)17-9-12-7-5-4-6-8-12;1-5(2)6-4-11-14-7(6)12-9(15-3)13-8(14)10;1-7-2-4-8(6-9)5-3-7/h10-12H,4-9H2,1-3H3,(H,17,19,20);4-5H,1-3H3;7-8H,2-6,9H2,1H3
InChIKeyCLFCUPPXYHQIKZ-UHFFFAOYSA-N
MW689.44 g/mol
LogP8.36
Rot. Bonds8

About 4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine;N-(cyclohexylmethyl)-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;(4-methylcyclohexyl)methanamine

4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine;N-(cyclohexylmethyl)-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;(4-methylcyclohexyl)methanamine (PubChem CID 167551372) has the molecular formula C33H53ClN10S2 and a molecular weight of 689.44 g/mol. Its IUPAC name is 4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine;N-(cyclohexylmethyl)-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;(4-methylcyclohexyl)methanamine.

Molecular Properties

Compound Name4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine;N-(cyclohexylmethyl)-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;(4-methylcyclohexyl)methanamine
PubChem CID167551372
Molecular FormulaC33H53ClN10S2
Molecular Weight689.44 g/mol
Exact Mass688.36
IUPAC Name4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine;N-(cyclohexylmethyl)-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;(4-methylcyclohexyl)methanamine
SMILESCC1CCC(CN)CC1.CSc1nc(Cl)n2ncc(C(C)C)c2n1.CSc1nc(NCC2CCCCC2)n2ncc(C(C)C)c2n1
InChIInChI=1S/C16H25N5S.C9H11ClN4S.C8H17N/c1-11(2)13-10-18-21-14(13)19-16(22-3)20-15(21)17-9-12-7-5-4-6-8-12;1-5(2)6-4-11-14-7(6)12-9(15-3)13-8(14)10;1-7-2-4-8(6-9)5-3-7/h10-12H,4-9H2,1-3H3,(H,17,19,20);4-5H,1-3H3;7-8H,2-6,9H2,1H3
InChIKeyCLFCUPPXYHQIKZ-UHFFFAOYSA-N
XLogP8.36
TPSA124.21 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500689.44
LogP ≤ 58.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine;N-(cyclohexylmethyl)-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;(4-methylcyclohexyl)methanamine with MolForge

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Related Compounds

N-(cyclohexylmethyl)-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 160946746
N-(cyclohexylmethyl)-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;N-(cyclohexylmethyl)-2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 160946745
N-[(4-bromophenyl)methyl]-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 67968397
4-chloro-8-hexan-2-yl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine
CID 147085250
6-chloro-N-[(4-methylcyclohexyl)methyl]-2-methylsulfanylpyrimidin-4-amine
CID 80547154
N-[[3-(cycloheptylmethyl)phenyl]methyl]-2-(4-methylpiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 159180690
2-N-(oxan-4-yl)-4-N-(piperidin-4-ylmethyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
CID 122517837
4-N-(cyclobutylmethyl)-2-methylsulfanylpyrimidine-4,6-diamine
CID 80782716
2-methylsulfanyl-N-[[2-[5-[2-methylsulfanyl-4-[(2-thiophen-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]hexan-2-yloxy]phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 123629467
N-[(4-bromophenyl)methyl]-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;2-N,2-N-dimethyl-8-propan-2-yl-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;2-methylsulfanyl-8-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;pyridine
CID 158018356
2-cyclohexyloxy-N-[(2-methylsulfanylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;N-[(2-methylsulfinylphenyl)methyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 157277021
6-hydrazinyl-N-[(3-methylcyclopentyl)methyl]-2-methylsulfanylpyrimidin-4-amine
CID 107416021

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine;N-(cyclohexylmethyl)-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;(4-methylcyclohexyl)methanamine?
The IUPAC name of 4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine;N-(cyclohexylmethyl)-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;(4-methylcyclohexyl)methanamine (CID 167551372) is 4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine;N-(cyclohexylmethyl)-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;(4-methylcyclohexyl)methanamine.
What is the SMILES notation for 4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine;N-(cyclohexylmethyl)-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;(4-methylcyclohexyl)methanamine?
The canonical SMILES for 4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine;N-(cyclohexylmethyl)-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;(4-methylcyclohexyl)methanamine is CC1CCC(CN)CC1.CSc1nc(Cl)n2ncc(C(C)C)c2n1.CSc1nc(NCC2CCCCC2)n2ncc(C(C)C)c2n1.
What is the InChIKey of 4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine;N-(cyclohexylmethyl)-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;(4-methylcyclohexyl)methanamine?
The InChIKey is CLFCUPPXYHQIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5S.C9H11ClN4S.C8H17N/c1-11(2)13-10-18-21-14(13)19-16(22-3)20-15(21)17-9-12-7-5-4-6-8-12;1-5(2)6-4-11-14-7(6)12-9(15-3)13-8(14)10;1-7-2-4-8(6-9)5-3-7/h10-12H,4-9H2,1-3H3,(H,17,19,20);4-5H,1-3H3;7-8H,2-6,9H2,1H3.
What are the key properties of 4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine;N-(cyclohexylmethyl)-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;(4-methylcyclohexyl)methanamine?
4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine;N-(cyclohexylmethyl)-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;(4-methylcyclohexyl)methanamine has a molecular weight of 689.44 g/mol, XLogP of 8.36, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine;N-(cyclohexylmethyl)-2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;(4-methylcyclohexyl)methanamine is sourced from PubChem (CID 167551372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).