2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide

C26H32N8O3 — CID 121409437

IUPAC2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
SMILESC[C@@H](NC(=O)c1cc(N2CCC(c3[nH]nc4ncccc34)CC2)nc(OCC2(C#N)CC2)n1)C(C)(C)O
InChIInChI=1S/C26H32N8O3/c1-16(25(2,3)36)29-23(35)19-13-20(31-24(30-19)37-15-26(14-27)8-9-26)34-11-6-17(7-12-34)21-18-5-4-10-28-22(18)33-32-21/h4-5,10,13,16-17,36H,6-9,11-12,15H2,1-3H3,(H,29,35)(H,28,32,33)/t16-/m1/s1
InChIKeyWWMLODJHVVNLPM-MRXNPFEDSA-N
MW504.60 g/mol
LogP2.70
Rot. Bonds8

About 2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide

2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide (PubChem CID 121409437) has the molecular formula C26H32N8O3 and a molecular weight of 504.60 g/mol. Its IUPAC name is 2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
PubChem CID121409437
Molecular FormulaC26H32N8O3
Molecular Weight504.60 g/mol
Exact Mass504.26
IUPAC Name2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
SMILESC[C@@H](NC(=O)c1cc(N2CCC(c3[nH]nc4ncccc34)CC2)nc(OCC2(C#N)CC2)n1)C(C)(C)O
InChIInChI=1S/C26H32N8O3/c1-16(25(2,3)36)29-23(35)19-13-20(31-24(30-19)37-15-26(14-27)8-9-26)34-11-6-17(7-12-34)21-18-5-4-10-28-22(18)33-32-21/h4-5,10,13,16-17,36H,6-9,11-12,15H2,1-3H3,(H,29,35)(H,28,32,33)/t16-/m1/s1
InChIKeyWWMLODJHVVNLPM-MRXNPFEDSA-N
XLogP2.70
TPSA152.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.60
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
The IUPAC name of 2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide (CID 121409437) is 2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide is C[C@@H](NC(=O)c1cc(N2CCC(c3[nH]nc4ncccc34)CC2)nc(OCC2(C#N)CC2)n1)C(C)(C)O.
What is the InChIKey of 2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
The InChIKey is WWMLODJHVVNLPM-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H32N8O3/c1-16(25(2,3)36)29-23(35)19-13-20(31-24(30-19)37-15-26(14-27)8-9-26)34-11-6-17(7-12-34)21-18-5-4-10-28-22(18)33-32-21/h4-5,10,13,16-17,36H,6-9,11-12,15H2,1-3H3,(H,29,35)(H,28,32,33)/t16-/m1/s1.
What are the key properties of 2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 504.60 g/mol, XLogP of 2.70, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 121409437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).