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

C24H26N10O2 — CID 126683667

IUPAC4-[[(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
SMILESCC1(NC(=O)c2nc(OC[C@H]3C[C@H]3C#N)nc(N3CCC(c4[nH]nc5ncncc45)CC3)n2)C=CC1
InChIInChI=1S/C24H26N10O2/c1-24(5-2-6-24)31-21(35)20-28-22(30-23(29-20)36-12-16-9-15(16)10-25)34-7-3-14(4-8-34)18-17-11-26-13-27-19(17)33-32-18/h2,5,11,13-16H,3-4,6-9,12H2,1H3,(H,31,35)(H,26,27,32,33)/t15-,16+,24?/m0/s1
InChIKeyGXACCTISFBYYFS-CAFRZEFWSA-N
MW486.54 g/mol
LogP1.91
Rot. Bonds7

About 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

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 (PubChem CID 126683667) has the molecular formula C24H26N10O2 and a molecular weight of 486.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID126683667
Molecular FormulaC24H26N10O2
Molecular Weight486.54 g/mol
Exact Mass486.22
IUPAC Name4-[[(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
SMILESCC1(NC(=O)c2nc(OC[C@H]3C[C@H]3C#N)nc(N3CCC(c4[nH]nc5ncncc45)CC3)n2)C=CC1
InChIInChI=1S/C24H26N10O2/c1-24(5-2-6-24)31-21(35)20-28-22(30-23(29-20)36-12-16-9-15(16)10-25)34-7-3-14(4-8-34)18-17-11-26-13-27-19(17)33-32-18/h2,5,11,13-16H,3-4,6-9,12H2,1H3,(H,31,35)(H,26,27,32,33)/t15-,16+,24?/m0/s1
InChIKeyGXACCTISFBYYFS-CAFRZEFWSA-N
XLogP1.91
TPSA158.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(NC(=O)c2nc(OC[C@H]3C[C@H]3C#N)nc(N3CCC(c4[nH]nc5ncncc45)CC3)n2)C=CC1.
What is the InChIKey of 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?
The InChIKey is GXACCTISFBYYFS-CAFRZEFWSA-N. The full InChI is InChI=1S/C24H26N10O2/c1-24(5-2-6-24)31-21(35)20-28-22(30-23(29-20)36-12-16-9-15(16)10-25)34-7-3-14(4-8-34)18-17-11-26-13-27-19(17)33-32-18/h2,5,11,13-16H,3-4,6-9,12H2,1H3,(H,31,35)(H,26,27,32,33)/t15-,16+,24?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 486.54 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126683667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).