2-chloro-N-cyclopropyl-4-[4-(oxan-4-ylmethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide

C27H27ClN6O3 — CID 90176172

IUPAC2-chloro-N-cyclopropyl-4-[4-(oxan-4-ylmethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide
SMILESO=C(NC1CC1)c1ccc(-c2cnn3c(NCC4CCOCC4)nc(Oc4ccccc4)nc23)cc1Cl
InChIInChI=1S/C27H27ClN6O3/c28-23-14-18(6-9-21(23)25(35)31-19-7-8-19)22-16-30-34-24(22)32-27(37-20-4-2-1-3-5-20)33-26(34)29-15-17-10-12-36-13-11-17/h1-6,9,14,16-17,19H,7-8,10-13,15H2,(H,31,35)(H,29,32,33)
InChIKeyCNMUQSGOFMWNBU-UHFFFAOYSA-N
MW519.01 g/mol
LogP4.97
Rot. Bonds8

About 2-chloro-N-cyclopropyl-4-[4-(oxan-4-ylmethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide

2-chloro-N-cyclopropyl-4-[4-(oxan-4-ylmethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide (PubChem CID 90176172) has the molecular formula C27H27ClN6O3 and a molecular weight of 519.01 g/mol. Its IUPAC name is 2-chloro-N-cyclopropyl-4-[4-(oxan-4-ylmethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-cyclopropyl-4-[4-(oxan-4-ylmethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide
PubChem CID90176172
Molecular FormulaC27H27ClN6O3
Molecular Weight519.01 g/mol
Exact Mass518.18
IUPAC Name2-chloro-N-cyclopropyl-4-[4-(oxan-4-ylmethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide
SMILESO=C(NC1CC1)c1ccc(-c2cnn3c(NCC4CCOCC4)nc(Oc4ccccc4)nc23)cc1Cl
InChIInChI=1S/C27H27ClN6O3/c28-23-14-18(6-9-21(23)25(35)31-19-7-8-19)22-16-30-34-24(22)32-27(37-20-4-2-1-3-5-20)33-26(34)29-15-17-10-12-36-13-11-17/h1-6,9,14,16-17,19H,7-8,10-13,15H2,(H,31,35)(H,29,32,33)
InChIKeyCNMUQSGOFMWNBU-UHFFFAOYSA-N
XLogP4.97
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.01
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 90176070
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CID 90176089
CID 90176089
CID 90176154
CID 90176154
CID 118452789
CID 118452789
CID 118458718
CID 118458718
CID 118732121
CID 118732121
CID 127048362
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CID 44579648

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclopropyl-4-[4-(oxan-4-ylmethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide?
The IUPAC name of 2-chloro-N-cyclopropyl-4-[4-(oxan-4-ylmethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide (CID 90176172) is 2-chloro-N-cyclopropyl-4-[4-(oxan-4-ylmethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide.
What is the SMILES notation for 2-chloro-N-cyclopropyl-4-[4-(oxan-4-ylmethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide?
The canonical SMILES for 2-chloro-N-cyclopropyl-4-[4-(oxan-4-ylmethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide is O=C(NC1CC1)c1ccc(-c2cnn3c(NCC4CCOCC4)nc(Oc4ccccc4)nc23)cc1Cl.
What is the InChIKey of 2-chloro-N-cyclopropyl-4-[4-(oxan-4-ylmethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide?
The InChIKey is CNMUQSGOFMWNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O3/c28-23-14-18(6-9-21(23)25(35)31-19-7-8-19)22-16-30-34-24(22)32-27(37-20-4-2-1-3-5-20)33-26(34)29-15-17-10-12-36-13-11-17/h1-6,9,14,16-17,19H,7-8,10-13,15H2,(H,31,35)(H,29,32,33).
What are the key properties of 2-chloro-N-cyclopropyl-4-[4-(oxan-4-ylmethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide?
2-chloro-N-cyclopropyl-4-[4-(oxan-4-ylmethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide has a molecular weight of 519.01 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyclopropyl-4-[4-(oxan-4-ylmethylamino)-2-phenoxypyrazolo[1,5-a][1,3,5]triazin-8-yl]benzamide is sourced from PubChem (CID 90176172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).