N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide

C24H34N8O4 — CID 121409625

IUPACN-[(2R)-3-hydroxy-3-methylbutan-2-yl]-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide
SMILESCOC[C@@H](C)Oc1nc(C(=O)N[C@H](C)C(C)(C)O)nc(N2CCC(c3[nH]nc4ncccc34)CC2)n1
InChIInChI=1S/C24H34N8O4/c1-14(13-35-5)36-23-28-20(21(33)26-15(2)24(3,4)34)27-22(29-23)32-11-8-16(9-12-32)18-17-7-6-10-25-19(17)31-30-18/h6-7,10,14-16,34H,8-9,11-13H2,1-5H3,(H,26,33)(H,25,30,31)/t14-,15-/m1/s1
InChIKeyQVEJHFCUGAUVRL-HUUCEWRRSA-N
MW498.59 g/mol
LogP1.83
Rot. Bonds9

About N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide

N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide (PubChem CID 121409625) has the molecular formula C24H34N8O4 and a molecular weight of 498.59 g/mol. Its IUPAC name is N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-hydroxy-3-methylbutan-2-yl]-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide
PubChem CID121409625
Molecular FormulaC24H34N8O4
Molecular Weight498.59 g/mol
Exact Mass498.27
IUPAC NameN-[(2R)-3-hydroxy-3-methylbutan-2-yl]-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide
SMILESCOC[C@@H](C)Oc1nc(C(=O)N[C@H](C)C(C)(C)O)nc(N2CCC(c3[nH]nc4ncccc34)CC2)n1
InChIInChI=1S/C24H34N8O4/c1-14(13-35-5)36-23-28-20(21(33)26-15(2)24(3,4)34)27-22(29-23)32-11-8-16(9-12-32)18-17-7-6-10-25-19(17)31-30-18/h6-7,10,14-16,34H,8-9,11-13H2,1-5H3,(H,26,33)(H,25,30,31)/t14-,15-/m1/s1
InChIKeyQVEJHFCUGAUVRL-HUUCEWRRSA-N
XLogP1.83
TPSA151.27 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide?
The IUPAC name of N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide (CID 121409625) is N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide.
What is the SMILES notation for N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide?
The canonical SMILES for N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide is COC[C@@H](C)Oc1nc(C(=O)N[C@H](C)C(C)(C)O)nc(N2CCC(c3[nH]nc4ncccc34)CC2)n1.
What is the InChIKey of N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide?
The InChIKey is QVEJHFCUGAUVRL-HUUCEWRRSA-N. The full InChI is InChI=1S/C24H34N8O4/c1-14(13-35-5)36-23-28-20(21(33)26-15(2)24(3,4)34)27-22(29-23)32-11-8-16(9-12-32)18-17-7-6-10-25-19(17)31-30-18/h6-7,10,14-16,34H,8-9,11-13H2,1-5H3,(H,26,33)(H,25,30,31)/t14-,15-/m1/s1.
What are the key properties of N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide?
N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide has a molecular weight of 498.59 g/mol, XLogP of 1.83, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide is sourced from PubChem (CID 121409625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).