2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-(2-methoxyethyl)-6-(thiophen-2-ylmethylsulfanyl)-1,3,5-triazine-2,4-diamine

C17H21N7OS2 — CID 10272533

IUPAC2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-(2-methoxyethyl)-6-(thiophen-2-ylmethylsulfanyl)-1,3,5-triazine-2,4-diamine
SMILESCOCCNc1nc(Nc2cc(C3CC3)[nH]n2)nc(SCc2cccs2)n1
InChIInChI=1S/C17H21N7OS2/c1-25-7-6-18-15-20-16(19-14-9-13(23-24-14)11-4-5-11)22-17(21-15)27-10-12-3-2-8-26-12/h2-3,8-9,11H,4-7,10H2,1H3,(H3,18,19,20,21,22,23,24)
InChIKeyVNHBDJFKXNKLIQ-UHFFFAOYSA-N
MW403.54 g/mol
LogP3.63
Rot. Bonds10

About 2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-(2-methoxyethyl)-6-(thiophen-2-ylmethylsulfanyl)-1,3,5-triazine-2,4-diamine

2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-(2-methoxyethyl)-6-(thiophen-2-ylmethylsulfanyl)-1,3,5-triazine-2,4-diamine (PubChem CID 10272533) has the molecular formula C17H21N7OS2 and a molecular weight of 403.54 g/mol. Its IUPAC name is 2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-(2-methoxyethyl)-6-(thiophen-2-ylmethylsulfanyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-(2-methoxyethyl)-6-(thiophen-2-ylmethylsulfanyl)-1,3,5-triazine-2,4-diamine
PubChem CID10272533
Molecular FormulaC17H21N7OS2
Molecular Weight403.54 g/mol
Exact Mass403.12
IUPAC Name2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-(2-methoxyethyl)-6-(thiophen-2-ylmethylsulfanyl)-1,3,5-triazine-2,4-diamine
SMILESCOCCNc1nc(Nc2cc(C3CC3)[nH]n2)nc(SCc2cccs2)n1
InChIInChI=1S/C17H21N7OS2/c1-25-7-6-18-15-20-16(19-14-9-13(23-24-14)11-4-5-11)22-17(21-15)27-10-12-3-2-8-26-12/h2-3,8-9,11H,4-7,10H2,1H3,(H3,18,19,20,21,22,23,24)
InChIKeyVNHBDJFKXNKLIQ-UHFFFAOYSA-N
XLogP3.63
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.54
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-(thiophen-2-ylmethylsulfanyl)pyridazin-3-amine
CID 10125810
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine
CID 10109287
N-(2-methoxyethyl)-5-thiophen-2-yl-1H-pyrazol-3-amine
CID 63049730
(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 59436459
1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]-3-(2-methoxyethyl)urea
CID 162490781
N-(3-methoxyphenyl)-3-(thiophen-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
CID 10286474
N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-[4-[(2-methoxyethylamino)methyl]-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-amine
CID 169170036
N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-[(3R)-3-methylpyrrolidin-1-yl]-1,3,5-triazin-2-amine
CID 143752088
1-[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-2-yl]thiophen-2-yl]-3-methoxypropan-1-ol
CID 70792558
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[2-(3-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 70691734
2-N-(cyclopropylmethyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine
CID 70693804
N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-(2-methylphenyl)-6-pyridin-4-ylpyrimidin-2-amine
CID 66804986

Frequently Asked Questions

What is the IUPAC name of 2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-(2-methoxyethyl)-6-(thiophen-2-ylmethylsulfanyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-(2-methoxyethyl)-6-(thiophen-2-ylmethylsulfanyl)-1,3,5-triazine-2,4-diamine (CID 10272533) is 2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-(2-methoxyethyl)-6-(thiophen-2-ylmethylsulfanyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-(2-methoxyethyl)-6-(thiophen-2-ylmethylsulfanyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-(2-methoxyethyl)-6-(thiophen-2-ylmethylsulfanyl)-1,3,5-triazine-2,4-diamine is COCCNc1nc(Nc2cc(C3CC3)[nH]n2)nc(SCc2cccs2)n1.
What is the InChIKey of 2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-(2-methoxyethyl)-6-(thiophen-2-ylmethylsulfanyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is VNHBDJFKXNKLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7OS2/c1-25-7-6-18-15-20-16(19-14-9-13(23-24-14)11-4-5-11)22-17(21-15)27-10-12-3-2-8-26-12/h2-3,8-9,11H,4-7,10H2,1H3,(H3,18,19,20,21,22,23,24).
What are the key properties of 2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-(2-methoxyethyl)-6-(thiophen-2-ylmethylsulfanyl)-1,3,5-triazine-2,4-diamine?
2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-(2-methoxyethyl)-6-(thiophen-2-ylmethylsulfanyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 403.54 g/mol, XLogP of 3.63, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-(2-methoxyethyl)-6-(thiophen-2-ylmethylsulfanyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 10272533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).