N-cyclopropyl-4-[4-[(4-methoxyphenyl)methyl-(oxan-4-ylmethyl)amino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide

C31H36N6O5S — CID 90157654

IUPACN-cyclopropyl-4-[4-[(4-methoxyphenyl)methyl-(oxan-4-ylmethyl)amino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide
SMILESCOc1ccc(CN(CC2CCOCC2)c2nc(S(C)(=O)=O)nc3c(-c4ccc(C(=O)NC5CC5)c(C)c4)cnn23)cc1
InChIInChI=1S/C31H36N6O5S/c1-20-16-23(6-11-26(20)29(38)33-24-7-8-24)27-17-32-37-28(27)34-30(43(3,39)40)35-31(37)36(19-22-12-14-42-15-13-22)18-21-4-9-25(41-2)10-5-21/h4-6,9-11,16-17,22,24H,7-8,12-15,18-19H2,1-3H3,(H,33,38)
InChIKeyZPDNTWUBJNPJKD-UHFFFAOYSA-N
MW604.73 g/mol
LogP3.84
Rot. Bonds10

About N-cyclopropyl-4-[4-[(4-methoxyphenyl)methyl-(oxan-4-ylmethyl)amino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide

N-cyclopropyl-4-[4-[(4-methoxyphenyl)methyl-(oxan-4-ylmethyl)amino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide (PubChem CID 90157654) has the molecular formula C31H36N6O5S and a molecular weight of 604.73 g/mol. Its IUPAC name is N-cyclopropyl-4-[4-[(4-methoxyphenyl)methyl-(oxan-4-ylmethyl)amino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[4-[(4-methoxyphenyl)methyl-(oxan-4-ylmethyl)amino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide
PubChem CID90157654
Molecular FormulaC31H36N6O5S
Molecular Weight604.73 g/mol
Exact Mass604.25
IUPAC NameN-cyclopropyl-4-[4-[(4-methoxyphenyl)methyl-(oxan-4-ylmethyl)amino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide
SMILESCOc1ccc(CN(CC2CCOCC2)c2nc(S(C)(=O)=O)nc3c(-c4ccc(C(=O)NC5CC5)c(C)c4)cnn23)cc1
InChIInChI=1S/C31H36N6O5S/c1-20-16-23(6-11-26(20)29(38)33-24-7-8-24)27-17-32-37-28(27)34-30(43(3,39)40)35-31(37)36(19-22-12-14-42-15-13-22)18-21-4-9-25(41-2)10-5-21/h4-6,9-11,16-17,22,24H,7-8,12-15,18-19H2,1-3H3,(H,33,38)
InChIKeyZPDNTWUBJNPJKD-UHFFFAOYSA-N
XLogP3.84
TPSA128.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.73
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-cyclopropyl-2-methyl-4-[2-methylsulfonyl-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide
CID 90176099
N-cyclopropyl-2-methyl-4-[7-(oxan-4-ylmethylamino)-5-(oxetan-3-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide
CID 90176149
4-[5-(cyclopentylamino)-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide
CID 90176199
N-cyclopropyl-4-[7-(cyclopropylmethylamino)-5-(oxan-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
CID 90176127
[5-(benzenesulfonyl)-3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]pyrazolo[1,5-a]pyrimidin-7-yl] N-(oxan-4-ylmethyl)carbamate
CID 130276513
N-cyclopropyl-2-methyl-4-[7-[2-(oxan-4-yl)ethylamino]-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide
CID 118452801
N-cyclopropyl-4-[5-(1,3-dihydroxypropan-2-ylamino)-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
CID 90176150
N-cyclopropyl-4-[5-(2-hydroxypropylamino)-7-(oxolan-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
CID 137395807
tert-butyl N-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-5-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(oxan-4-ylmethyl)carbamate
CID 137395794
N-cyclopropyl-4-[5-[[(2S)-1-hydroxybutan-2-yl]amino]-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
CID 118458675
4-[5-[[(1S)-1-cyclopentyl-2-hydroxyethyl]amino]-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide
CID 90176173
N-cyclopropyl-4-[5-[3-(hydroxymethyl)pyrrolidin-1-yl]-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
CID 123760882

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[4-[(4-methoxyphenyl)methyl-(oxan-4-ylmethyl)amino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[4-[(4-methoxyphenyl)methyl-(oxan-4-ylmethyl)amino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide (CID 90157654) is N-cyclopropyl-4-[4-[(4-methoxyphenyl)methyl-(oxan-4-ylmethyl)amino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[4-[(4-methoxyphenyl)methyl-(oxan-4-ylmethyl)amino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[4-[(4-methoxyphenyl)methyl-(oxan-4-ylmethyl)amino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide is COc1ccc(CN(CC2CCOCC2)c2nc(S(C)(=O)=O)nc3c(-c4ccc(C(=O)NC5CC5)c(C)c4)cnn23)cc1.
What is the InChIKey of N-cyclopropyl-4-[4-[(4-methoxyphenyl)methyl-(oxan-4-ylmethyl)amino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide?
The InChIKey is ZPDNTWUBJNPJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O5S/c1-20-16-23(6-11-26(20)29(38)33-24-7-8-24)27-17-32-37-28(27)34-30(43(3,39)40)35-31(37)36(19-22-12-14-42-15-13-22)18-21-4-9-25(41-2)10-5-21/h4-6,9-11,16-17,22,24H,7-8,12-15,18-19H2,1-3H3,(H,33,38).
What are the key properties of N-cyclopropyl-4-[4-[(4-methoxyphenyl)methyl-(oxan-4-ylmethyl)amino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide?
N-cyclopropyl-4-[4-[(4-methoxyphenyl)methyl-(oxan-4-ylmethyl)amino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide has a molecular weight of 604.73 g/mol, XLogP of 3.84, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[4-[(4-methoxyphenyl)methyl-(oxan-4-ylmethyl)amino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide is sourced from PubChem (CID 90157654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).