2-chloro-4-[2-cyclopentyloxy-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropylbenzamide

C26H31ClN6O3 — CID 118452794

IUPAC2-chloro-4-[2-cyclopentyloxy-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropylbenzamide
SMILESO=C(NC1CC1)c1ccc(-c2cnn3c(NCC4CCOCC4)nc(OC4CCCC4)nc23)cc1Cl
InChIInChI=1S/C26H31ClN6O3/c27-22-13-17(5-8-20(22)24(34)30-18-6-7-18)21-15-29-33-23(21)31-26(36-19-3-1-2-4-19)32-25(33)28-14-16-9-11-35-12-10-16/h5,8,13,15-16,18-19H,1-4,6-7,9-12,14H2,(H,30,34)(H,28,31,32)
InChIKeyZPYWQXZBDXOLAB-UHFFFAOYSA-N
MW511.03 g/mol
LogP4.50
Rot. Bonds8

About 2-chloro-4-[2-cyclopentyloxy-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropylbenzamide

2-chloro-4-[2-cyclopentyloxy-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropylbenzamide (PubChem CID 118452794) has the molecular formula C26H31ClN6O3 and a molecular weight of 511.03 g/mol. Its IUPAC name is 2-chloro-4-[2-cyclopentyloxy-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[2-cyclopentyloxy-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropylbenzamide
PubChem CID118452794
Molecular FormulaC26H31ClN6O3
Molecular Weight511.03 g/mol
Exact Mass510.21
IUPAC Name2-chloro-4-[2-cyclopentyloxy-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropylbenzamide
SMILESO=C(NC1CC1)c1ccc(-c2cnn3c(NCC4CCOCC4)nc(OC4CCCC4)nc23)cc1Cl
InChIInChI=1S/C26H31ClN6O3/c27-22-13-17(5-8-20(22)24(34)30-18-6-7-18)21-15-29-33-23(21)31-26(36-19-3-1-2-4-19)32-25(33)28-14-16-9-11-35-12-10-16/h5,8,13,15-16,18-19H,1-4,6-7,9-12,14H2,(H,30,34)(H,28,31,32)
InChIKeyZPYWQXZBDXOLAB-UHFFFAOYSA-N
XLogP4.50
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.03
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[2-cyclohexyloxy-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropyl-2-fluorobenzamide
CID 137476578
4-[2-(cyclopentylamino)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropylbenzamide
CID 118452767
N-cyclopropyl-2-methyl-4-[2-methylsulfonyl-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide
CID 90176099
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
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-[[(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-(1,3-dihydroxypropan-2-ylamino)-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
CID 90176150
N-cyclopropyl-4-[5-[3-(hydroxymethyl)pyrrolidin-1-yl]-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
CID 123760882
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
N-cyclopropyl-4-[7-(cyclopropylmethylamino)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
CID 90176188
4-[7-(cyclohexylmethylamino)-5-[cyclopentyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-cyclopropyl-2-methylbenzamide
CID 137396249

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-cyclopentyloxy-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropylbenzamide?
The IUPAC name of 2-chloro-4-[2-cyclopentyloxy-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropylbenzamide (CID 118452794) is 2-chloro-4-[2-cyclopentyloxy-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropylbenzamide.
What is the SMILES notation for 2-chloro-4-[2-cyclopentyloxy-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropylbenzamide?
The canonical SMILES for 2-chloro-4-[2-cyclopentyloxy-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropylbenzamide is O=C(NC1CC1)c1ccc(-c2cnn3c(NCC4CCOCC4)nc(OC4CCCC4)nc23)cc1Cl.
What is the InChIKey of 2-chloro-4-[2-cyclopentyloxy-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropylbenzamide?
The InChIKey is ZPYWQXZBDXOLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O3/c27-22-13-17(5-8-20(22)24(34)30-18-6-7-18)21-15-29-33-23(21)31-26(36-19-3-1-2-4-19)32-25(33)28-14-16-9-11-35-12-10-16/h5,8,13,15-16,18-19H,1-4,6-7,9-12,14H2,(H,30,34)(H,28,31,32).
What are the key properties of 2-chloro-4-[2-cyclopentyloxy-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropylbenzamide?
2-chloro-4-[2-cyclopentyloxy-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropylbenzamide has a molecular weight of 511.03 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-cyclopentyloxy-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-cyclopropylbenzamide is sourced from PubChem (CID 118452794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).