2-[(2R)-1-methoxypropan-2-yl]oxy-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide

C25H31N7O4 — CID 121409281

IUPAC2-[(2R)-1-methoxypropan-2-yl]oxy-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
SMILESCOC[C@@H](C)Oc1nc(C(=O)NC2[C@H]3COC[C@@H]23)cc(N2CCC(c3[nH]nc4ncccc34)CC2)n1
InChIInChI=1S/C25H31N7O4/c1-14(11-34-2)36-25-27-19(24(33)29-22-17-12-35-13-18(17)22)10-20(28-25)32-8-5-15(6-9-32)21-16-4-3-7-26-23(16)31-30-21/h3-4,7,10,14-15,17-18,22H,5-6,8-9,11-13H2,1-2H3,(H,29,33)(H,26,30,31)/t14-,17-,18+,22?/m1/s1
InChIKeyJVCULXMAKHSXHS-LGMYAUFKSA-N
MW493.57 g/mol
LogP1.92
Rot. Bonds8

About 2-[(2R)-1-methoxypropan-2-yl]oxy-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide

2-[(2R)-1-methoxypropan-2-yl]oxy-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide (PubChem CID 121409281) has the molecular formula C25H31N7O4 and a molecular weight of 493.57 g/mol. Its IUPAC name is 2-[(2R)-1-methoxypropan-2-yl]oxy-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[(2R)-1-methoxypropan-2-yl]oxy-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
PubChem CID121409281
Molecular FormulaC25H31N7O4
Molecular Weight493.57 g/mol
Exact Mass493.24
IUPAC Name2-[(2R)-1-methoxypropan-2-yl]oxy-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
SMILESCOC[C@@H](C)Oc1nc(C(=O)NC2[C@H]3COC[C@@H]23)cc(N2CCC(c3[nH]nc4ncccc34)CC2)n1
InChIInChI=1S/C25H31N7O4/c1-14(11-34-2)36-25-27-19(24(33)29-22-17-12-35-13-18(17)22)10-20(28-25)32-8-5-15(6-9-32)21-16-4-3-7-26-23(16)31-30-21/h3-4,7,10,14-15,17-18,22H,5-6,8-9,11-13H2,1-2H3,(H,29,33)(H,26,30,31)/t14-,17-,18+,22?/m1/s1
InChIKeyJVCULXMAKHSXHS-LGMYAUFKSA-N
XLogP1.92
TPSA127.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(2R)-1-methoxypropan-2-yl]oxy-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-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-[(2R)-1-methoxypropan-2-yl]oxy-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
The IUPAC name of 2-[(2R)-1-methoxypropan-2-yl]oxy-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide (CID 121409281) is 2-[(2R)-1-methoxypropan-2-yl]oxy-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[(2R)-1-methoxypropan-2-yl]oxy-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[(2R)-1-methoxypropan-2-yl]oxy-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide is COC[C@@H](C)Oc1nc(C(=O)NC2[C@H]3COC[C@@H]23)cc(N2CCC(c3[nH]nc4ncccc34)CC2)n1.
What is the InChIKey of 2-[(2R)-1-methoxypropan-2-yl]oxy-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
The InChIKey is JVCULXMAKHSXHS-LGMYAUFKSA-N. The full InChI is InChI=1S/C25H31N7O4/c1-14(11-34-2)36-25-27-19(24(33)29-22-17-12-35-13-18(17)22)10-20(28-25)32-8-5-15(6-9-32)21-16-4-3-7-26-23(16)31-30-21/h3-4,7,10,14-15,17-18,22H,5-6,8-9,11-13H2,1-2H3,(H,29,33)(H,26,30,31)/t14-,17-,18+,22?/m1/s1.
What are the key properties of 2-[(2R)-1-methoxypropan-2-yl]oxy-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
2-[(2R)-1-methoxypropan-2-yl]oxy-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 493.57 g/mol, XLogP of 1.92, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-methoxypropan-2-yl]oxy-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 121409281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).