4-[[(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]-1,3,5-triazine-2-carboxamide

C25H31N9O3 — CID 121409549

IUPAC4-[[(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]-1,3,5-triazine-2-carboxamide
SMILESC[C@@H](NC(=O)c1nc(OC[C@H]2C[C@H]2C#N)nc(N2CCC(c3[nH]nc4ncccc34)CC2)n1)C(C)(C)O
InChIInChI=1S/C25H31N9O3/c1-14(25(2,3)36)28-22(35)21-29-23(31-24(30-21)37-13-17-11-16(17)12-26)34-9-6-15(7-10-34)19-18-5-4-8-27-20(18)33-32-19/h4-5,8,14-17,36H,6-7,9-11,13H2,1-3H3,(H,28,35)(H,27,32,33)/t14-,16+,17-/m1/s1
InChIKeyNRWPJGITWXVRJA-HYVNUMGLSA-N
MW505.58 g/mol
LogP1.95
Rot. Bonds8

About 4-[[(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]-1,3,5-triazine-2-carboxamide

4-[[(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]-1,3,5-triazine-2-carboxamide (PubChem CID 121409549) has the molecular formula C25H31N9O3 and a molecular weight of 505.58 g/mol. Its IUPAC name is 4-[[(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]-1,3,5-triazine-2-carboxamide.

Molecular Properties

Compound Name4-[[(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]-1,3,5-triazine-2-carboxamide
PubChem CID121409549
Molecular FormulaC25H31N9O3
Molecular Weight505.58 g/mol
Exact Mass505.25
IUPAC Name4-[[(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]-1,3,5-triazine-2-carboxamide
SMILESC[C@@H](NC(=O)c1nc(OC[C@H]2C[C@H]2C#N)nc(N2CCC(c3[nH]nc4ncccc34)CC2)n1)C(C)(C)O
InChIInChI=1S/C25H31N9O3/c1-14(25(2,3)36)28-22(35)21-29-23(31-24(30-21)37-13-17-11-16(17)12-26)34-9-6-15(7-10-34)19-18-5-4-8-27-20(18)33-32-19/h4-5,8,14-17,36H,6-7,9-11,13H2,1-3H3,(H,28,35)(H,27,32,33)/t14-,16+,17-/m1/s1
InChIKeyNRWPJGITWXVRJA-HYVNUMGLSA-N
XLogP1.95
TPSA165.83 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.58
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[[(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]-1,3,5-triazine-2-carboxamide?
The IUPAC name of 4-[[(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]-1,3,5-triazine-2-carboxamide (CID 121409549) is 4-[[(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]-1,3,5-triazine-2-carboxamide.
What is the SMILES notation for 4-[[(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]-1,3,5-triazine-2-carboxamide?
The canonical SMILES for 4-[[(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]-1,3,5-triazine-2-carboxamide is C[C@@H](NC(=O)c1nc(OC[C@H]2C[C@H]2C#N)nc(N2CCC(c3[nH]nc4ncccc34)CC2)n1)C(C)(C)O.
What is the InChIKey of 4-[[(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]-1,3,5-triazine-2-carboxamide?
The InChIKey is NRWPJGITWXVRJA-HYVNUMGLSA-N. The full InChI is InChI=1S/C25H31N9O3/c1-14(25(2,3)36)28-22(35)21-29-23(31-24(30-21)37-13-17-11-16(17)12-26)34-9-6-15(7-10-34)19-18-5-4-8-27-20(18)33-32-19/h4-5,8,14-17,36H,6-7,9-11,13H2,1-3H3,(H,28,35)(H,27,32,33)/t14-,16+,17-/m1/s1.
What are the key properties of 4-[[(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]-1,3,5-triazine-2-carboxamide?
4-[[(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]-1,3,5-triazine-2-carboxamide has a molecular weight of 505.58 g/mol, XLogP of 1.95, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(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]-1,3,5-triazine-2-carboxamide is sourced from PubChem (CID 121409549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).