2-[[(1S,2R)-2-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 121409022

IUPAC2-[[(1S,2R)-2-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(OC[C@H]2C[C@H]2C#N)n1)C(C)(C)O
InChIInChI=1S/C26H32N8O3/c1-15(26(2,3)36)29-24(35)20-12-21(31-25(30-20)37-14-18-11-17(18)13-27)34-9-6-16(7-10-34)22-19-5-4-8-28-23(19)33-32-22/h4-5,8,12,15-18,36H,6-7,9-11,14H2,1-3H3,(H,29,35)(H,28,32,33)/t15-,17+,18-/m1/s1
InChIKeyKAGGFMHFPIGSNB-BPQIPLTHSA-N
MW504.60 g/mol
LogP2.56
Rot. Bonds8

About 2-[[(1S,2R)-2-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-[[(1S,2R)-2-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 121409022) has the molecular formula C26H32N8O3 and a molecular weight of 504.60 g/mol. Its IUPAC name is 2-[[(1S,2R)-2-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-[[(1S,2R)-2-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 CID121409022
Molecular FormulaC26H32N8O3
Molecular Weight504.60 g/mol
Exact Mass504.26
IUPAC Name2-[[(1S,2R)-2-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(OC[C@H]2C[C@H]2C#N)n1)C(C)(C)O
InChIInChI=1S/C26H32N8O3/c1-15(26(2,3)36)29-24(35)20-12-21(31-25(30-20)37-14-18-11-17(18)13-27)34-9-6-16(7-10-34)22-19-5-4-8-28-23(19)33-32-22/h4-5,8,12,15-18,36H,6-7,9-11,14H2,1-3H3,(H,29,35)(H,28,32,33)/t15-,17+,18-/m1/s1
InChIKeyKAGGFMHFPIGSNB-BPQIPLTHSA-N
XLogP2.56
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 ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2R)-2-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-[[(1S,2R)-2-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 121409022) is 2-[[(1S,2R)-2-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-[[(1S,2R)-2-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-[[(1S,2R)-2-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(OC[C@H]2C[C@H]2C#N)n1)C(C)(C)O.
What is the InChIKey of 2-[[(1S,2R)-2-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 KAGGFMHFPIGSNB-BPQIPLTHSA-N. The full InChI is InChI=1S/C26H32N8O3/c1-15(26(2,3)36)29-24(35)20-12-21(31-25(30-20)37-14-18-11-17(18)13-27)34-9-6-16(7-10-34)22-19-5-4-8-28-23(19)33-32-22/h4-5,8,12,15-18,36H,6-7,9-11,14H2,1-3H3,(H,29,35)(H,28,32,33)/t15-,17+,18-/m1/s1.
What are the key properties of 2-[[(1S,2R)-2-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-[[(1S,2R)-2-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 2.56, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2R)-2-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 121409022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).