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

C25H35N7O5 — CID 121409132

IUPACN-[(2R,3S)-3-hydroxybutan-2-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
SMILESCOC[C@@H](C)Oc1nc(C(=O)N[C@H](C)[C@H](C)O)cc(N2CCC(c3[nH]nc4nccc(OC)c34)CC2)n1
InChIInChI=1S/C25H35N7O5/c1-14(13-35-4)37-25-28-18(24(34)27-15(2)16(3)33)12-20(29-25)32-10-7-17(8-11-32)22-21-19(36-5)6-9-26-23(21)31-30-22/h6,9,12,14-17,33H,7-8,10-11,13H2,1-5H3,(H,27,34)(H,26,30,31)/t14-,15-,16+/m1/s1
InChIKeyOEZOZGVSXYZNSX-OAGGEKHMSA-N
MW513.60 g/mol
LogP2.05
Rot. Bonds10

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

N-[(2R,3S)-3-hydroxybutan-2-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide (PubChem CID 121409132) has the molecular formula C25H35N7O5 and a molecular weight of 513.60 g/mol. Its IUPAC name is N-[(2R,3S)-3-hydroxybutan-2-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-hydroxybutan-2-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
PubChem CID121409132
Molecular FormulaC25H35N7O5
Molecular Weight513.60 g/mol
Exact Mass513.27
IUPAC NameN-[(2R,3S)-3-hydroxybutan-2-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
SMILESCOC[C@@H](C)Oc1nc(C(=O)N[C@H](C)[C@H](C)O)cc(N2CCC(c3[nH]nc4nccc(OC)c34)CC2)n1
InChIInChI=1S/C25H35N7O5/c1-14(13-35-4)37-25-28-18(24(34)27-15(2)16(3)33)12-20(29-25)32-10-7-17(8-11-32)22-21-19(36-5)6-9-26-23(21)31-30-22/h6,9,12,14-17,33H,7-8,10-11,13H2,1-5H3,(H,27,34)(H,26,30,31)/t14-,15-,16+/m1/s1
InChIKeyOEZOZGVSXYZNSX-OAGGEKHMSA-N
XLogP2.05
TPSA147.61 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[(2R,3S)-3-hydroxybutan-2-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-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 N-[(2R,3S)-3-hydroxybutan-2-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
The IUPAC name of N-[(2R,3S)-3-hydroxybutan-2-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide (CID 121409132) is N-[(2R,3S)-3-hydroxybutan-2-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(2R,3S)-3-hydroxybutan-2-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
The canonical SMILES for N-[(2R,3S)-3-hydroxybutan-2-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide is COC[C@@H](C)Oc1nc(C(=O)N[C@H](C)[C@H](C)O)cc(N2CCC(c3[nH]nc4nccc(OC)c34)CC2)n1.
What is the InChIKey of N-[(2R,3S)-3-hydroxybutan-2-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
The InChIKey is OEZOZGVSXYZNSX-OAGGEKHMSA-N. The full InChI is InChI=1S/C25H35N7O5/c1-14(13-35-4)37-25-28-18(24(34)27-15(2)16(3)33)12-20(29-25)32-10-7-17(8-11-32)22-21-19(36-5)6-9-26-23(21)31-30-22/h6,9,12,14-17,33H,7-8,10-11,13H2,1-5H3,(H,27,34)(H,26,30,31)/t14-,15-,16+/m1/s1.
What are the key properties of N-[(2R,3S)-3-hydroxybutan-2-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
N-[(2R,3S)-3-hydroxybutan-2-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 513.60 g/mol, XLogP of 2.05, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3-hydroxybutan-2-yl]-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 121409132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).