2-methylpropyl N-[2-[1-[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]carbamate

C26H37N7O3 — CID 118029344

IUPAC2-methylpropyl N-[2-[1-[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]carbamate
SMILESCC(C)COC(=O)Nc1ccccc1C(C)Nc1nc(O[C@@H]2CCCNC2)nc2c(C(C)C)cnn12
InChIInChI=1S/C26H37N7O3/c1-16(2)15-35-26(34)30-22-11-7-6-10-20(22)18(5)29-24-32-25(36-19-9-8-12-27-13-19)31-23-21(17(3)4)14-28-33(23)24/h6-7,10-11,14,16-19,27H,8-9,12-13,15H2,1-5H3,(H,30,34)(H,29,31,32)/t18?,19-/m1/s1
InChIKeyBBLFECIVSCVIMU-MUMRKEEXSA-N
MW495.63 g/mol
LogP4.76
Rot. Bonds9

About 2-methylpropyl N-[2-[1-[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]carbamate

2-methylpropyl N-[2-[1-[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]carbamate (PubChem CID 118029344) has the molecular formula C26H37N7O3 and a molecular weight of 495.63 g/mol. Its IUPAC name is 2-methylpropyl N-[2-[1-[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[2-[1-[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]carbamate
PubChem CID118029344
Molecular FormulaC26H37N7O3
Molecular Weight495.63 g/mol
Exact Mass495.30
IUPAC Name2-methylpropyl N-[2-[1-[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]carbamate
SMILESCC(C)COC(=O)Nc1ccccc1C(C)Nc1nc(O[C@@H]2CCCNC2)nc2c(C(C)C)cnn12
InChIInChI=1S/C26H37N7O3/c1-16(2)15-35-26(34)30-22-11-7-6-10-20(22)18(5)29-24-32-25(36-19-9-8-12-27-13-19)31-23-21(17(3)4)14-28-33(23)24/h6-7,10-11,14,16-19,27H,8-9,12-13,15H2,1-5H3,(H,30,34)(H,29,31,32)/t18?,19-/m1/s1
InChIKeyBBLFECIVSCVIMU-MUMRKEEXSA-N
XLogP4.76
TPSA114.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[2-[1-[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]carbamate?
The IUPAC name of 2-methylpropyl N-[2-[1-[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]carbamate (CID 118029344) is 2-methylpropyl N-[2-[1-[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[2-[1-[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[2-[1-[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]carbamate is CC(C)COC(=O)Nc1ccccc1C(C)Nc1nc(O[C@@H]2CCCNC2)nc2c(C(C)C)cnn12.
What is the InChIKey of 2-methylpropyl N-[2-[1-[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]carbamate?
The InChIKey is BBLFECIVSCVIMU-MUMRKEEXSA-N. The full InChI is InChI=1S/C26H37N7O3/c1-16(2)15-35-26(34)30-22-11-7-6-10-20(22)18(5)29-24-32-25(36-19-9-8-12-27-13-19)31-23-21(17(3)4)14-28-33(23)24/h6-7,10-11,14,16-19,27H,8-9,12-13,15H2,1-5H3,(H,30,34)(H,29,31,32)/t18?,19-/m1/s1.
What are the key properties of 2-methylpropyl N-[2-[1-[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]carbamate?
2-methylpropyl N-[2-[1-[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]carbamate has a molecular weight of 495.63 g/mol, XLogP of 4.76, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[2-[1-[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]carbamate is sourced from PubChem (CID 118029344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).