3-(dimethylamino)-N-[2-[4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxyethyl]-N-methylpropane-1-sulfonamide

C25H39N7O4S — CID 71731184

IUPAC3-(dimethylamino)-N-[2-[4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxyethyl]-N-methylpropane-1-sulfonamide
SMILESCOc1cccc([C@H](C)Nc2nc(OCCN(C)S(=O)(=O)CCCN(C)C)nc3c(C(C)C)cnn23)c1
InChIInChI=1S/C25H39N7O4S/c1-18(2)22-17-26-32-23(22)28-25(36-14-13-31(6)37(33,34)15-9-12-30(4)5)29-24(32)27-19(3)20-10-8-11-21(16-20)35-7/h8,10-11,16-19H,9,12-15H2,1-7H3,(H,27,28,29)/t19-/m0/s1
InChIKeyNIUDJQSKLQHKRS-IBGZPJMESA-N
MW533.70 g/mol
LogP3.02
Rot. Bonds14

About 3-(dimethylamino)-N-[2-[4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxyethyl]-N-methylpropane-1-sulfonamide

3-(dimethylamino)-N-[2-[4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxyethyl]-N-methylpropane-1-sulfonamide (PubChem CID 71731184) has the molecular formula C25H39N7O4S and a molecular weight of 533.70 g/mol. Its IUPAC name is 3-(dimethylamino)-N-[2-[4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxyethyl]-N-methylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-(dimethylamino)-N-[2-[4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxyethyl]-N-methylpropane-1-sulfonamide
PubChem CID71731184
Molecular FormulaC25H39N7O4S
Molecular Weight533.70 g/mol
Exact Mass533.28
IUPAC Name3-(dimethylamino)-N-[2-[4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxyethyl]-N-methylpropane-1-sulfonamide
SMILESCOc1cccc([C@H](C)Nc2nc(OCCN(C)S(=O)(=O)CCCN(C)C)nc3c(C(C)C)cnn23)c1
InChIInChI=1S/C25H39N7O4S/c1-18(2)22-17-26-32-23(22)28-25(36-14-13-31(6)37(33,34)15-9-12-30(4)5)29-24(32)27-19(3)20-10-8-11-21(16-20)35-7/h8,10-11,16-19H,9,12-15H2,1-7H3,(H,27,28,29)/t19-/m0/s1
InChIKeyNIUDJQSKLQHKRS-IBGZPJMESA-N
XLogP3.02
TPSA114.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.70
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-(dimethylamino)-N-[2-[4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxyethyl]-N-methylpropane-1-sulfonamide with MolForge

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Related Compounds

2-(4-aminobutyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
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N-[1-(3-methoxyphenyl)ethyl]butane-1-sulfonamide
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CID 110408195
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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-N-[2-[4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxyethyl]-N-methylpropane-1-sulfonamide?
The IUPAC name of 3-(dimethylamino)-N-[2-[4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxyethyl]-N-methylpropane-1-sulfonamide (CID 71731184) is 3-(dimethylamino)-N-[2-[4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxyethyl]-N-methylpropane-1-sulfonamide.
What is the SMILES notation for 3-(dimethylamino)-N-[2-[4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxyethyl]-N-methylpropane-1-sulfonamide?
The canonical SMILES for 3-(dimethylamino)-N-[2-[4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxyethyl]-N-methylpropane-1-sulfonamide is COc1cccc([C@H](C)Nc2nc(OCCN(C)S(=O)(=O)CCCN(C)C)nc3c(C(C)C)cnn23)c1.
What is the InChIKey of 3-(dimethylamino)-N-[2-[4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxyethyl]-N-methylpropane-1-sulfonamide?
The InChIKey is NIUDJQSKLQHKRS-IBGZPJMESA-N. The full InChI is InChI=1S/C25H39N7O4S/c1-18(2)22-17-26-32-23(22)28-25(36-14-13-31(6)37(33,34)15-9-12-30(4)5)29-24(32)27-19(3)20-10-8-11-21(16-20)35-7/h8,10-11,16-19H,9,12-15H2,1-7H3,(H,27,28,29)/t19-/m0/s1.
What are the key properties of 3-(dimethylamino)-N-[2-[4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxyethyl]-N-methylpropane-1-sulfonamide?
3-(dimethylamino)-N-[2-[4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxyethyl]-N-methylpropane-1-sulfonamide has a molecular weight of 533.70 g/mol, XLogP of 3.02, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-N-[2-[4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxyethyl]-N-methylpropane-1-sulfonamide is sourced from PubChem (CID 71731184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).