N-(3-hydroxy-3-methylbutan-2-yl)-4-methoxy-6-[4-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide

C20H27N9O3 — CID 139398105

IUPACN-(3-hydroxy-3-methylbutan-2-yl)-4-methoxy-6-[4-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide
SMILESCOc1nc(C(=O)NC(C)C(C)(C)O)nc(N2CCC(c3[nH]nc4ncncc34)CC2)n1
InChIInChI=1S/C20H27N9O3/c1-11(20(2,3)31)23-17(30)16-24-18(26-19(25-16)32-4)29-7-5-12(6-8-29)14-13-9-21-10-22-15(13)28-27-14/h9-12,31H,5-8H2,1-4H3,(H,23,30)(H,21,22,27,28)
InChIKeyJLKMTKXETDADRV-UHFFFAOYSA-N
MW441.50 g/mol
LogP0.82
Rot. Bonds6

About N-(3-hydroxy-3-methylbutan-2-yl)-4-methoxy-6-[4-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide

N-(3-hydroxy-3-methylbutan-2-yl)-4-methoxy-6-[4-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide (PubChem CID 139398105) has the molecular formula C20H27N9O3 and a molecular weight of 441.50 g/mol. Its IUPAC name is N-(3-hydroxy-3-methylbutan-2-yl)-4-methoxy-6-[4-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxy-3-methylbutan-2-yl)-4-methoxy-6-[4-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide
PubChem CID139398105
Molecular FormulaC20H27N9O3
Molecular Weight441.50 g/mol
Exact Mass441.22
IUPAC NameN-(3-hydroxy-3-methylbutan-2-yl)-4-methoxy-6-[4-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide
SMILESCOc1nc(C(=O)NC(C)C(C)(C)O)nc(N2CCC(c3[nH]nc4ncncc34)CC2)n1
InChIInChI=1S/C20H27N9O3/c1-11(20(2,3)31)23-17(30)16-24-18(26-19(25-16)32-4)29-7-5-12(6-8-29)14-13-9-21-10-22-15(13)28-27-14/h9-12,31H,5-8H2,1-4H3,(H,23,30)(H,21,22,27,28)
InChIKeyJLKMTKXETDADRV-UHFFFAOYSA-N
XLogP0.82
TPSA154.93 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-(3-hydroxy-3-methylbutan-2-yl)-4-methoxy-6-[4-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide with MolForge

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Related Compounds

N-(cyclopropylmethyl)-4-methoxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide
CID 145103344
4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-(1-methylcyclobut-2-en-1-yl)-6-[4-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide
CID 126683667
4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide
CID 121409171
4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,3,5-triazine-2-carboxamide
CID 126683934
4-[(1-cyanocyclopropyl)methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-N-(1,1,1-trifluoropropan-2-yl)-1,3,5-triazine-2-carboxamide
CID 121409617
N-tert-butyl-4-[[(1S,2R)-2-methylcyclopropyl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide
CID 126683869
4-[[(1S)-2-cyanocyclopropyl]methoxy]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide
CID 126683890
4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-[3-[(5R)-5-[[4-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]oxolan-3-yl]-1-bicyclo[1.1.1]pentanyl]-6-[4-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide
CID 126683928
N-(1-bicyclo[1.1.1]pentanyl)-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide
CID 121409512
N-[(2R)-3,3-dimethylbutan-2-yl]-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide
CID 126680811
N-(oxetan-3-yl)-4-(oxolan-2-ylmethoxy)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide
CID 139397976
N-(1-bicyclo[1.1.1]pentanyl)-4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide
CID 121409546

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-3-methylbutan-2-yl)-4-methoxy-6-[4-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide?
The IUPAC name of N-(3-hydroxy-3-methylbutan-2-yl)-4-methoxy-6-[4-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide (CID 139398105) is N-(3-hydroxy-3-methylbutan-2-yl)-4-methoxy-6-[4-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide.
What is the SMILES notation for N-(3-hydroxy-3-methylbutan-2-yl)-4-methoxy-6-[4-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide?
The canonical SMILES for N-(3-hydroxy-3-methylbutan-2-yl)-4-methoxy-6-[4-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide is COc1nc(C(=O)NC(C)C(C)(C)O)nc(N2CCC(c3[nH]nc4ncncc34)CC2)n1.
What is the InChIKey of N-(3-hydroxy-3-methylbutan-2-yl)-4-methoxy-6-[4-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide?
The InChIKey is JLKMTKXETDADRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N9O3/c1-11(20(2,3)31)23-17(30)16-24-18(26-19(25-16)32-4)29-7-5-12(6-8-29)14-13-9-21-10-22-15(13)28-27-14/h9-12,31H,5-8H2,1-4H3,(H,23,30)(H,21,22,27,28).
What are the key properties of N-(3-hydroxy-3-methylbutan-2-yl)-4-methoxy-6-[4-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide?
N-(3-hydroxy-3-methylbutan-2-yl)-4-methoxy-6-[4-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide has a molecular weight of 441.50 g/mol, XLogP of 0.82, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-3-methylbutan-2-yl)-4-methoxy-6-[4-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide is sourced from PubChem (CID 139398105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).