4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C25H28F3N9O2 — CID 139330824

IUPAC4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1nc(-c2ccc3c(-c4nc(N[C@H]5CC[C@H](C)NC5)ncc4C(F)(F)F)nn(C4CCCCO4)c3n2)no1
InChIInChI=1S/C25H28F3N9O2/c1-13-6-7-15(11-29-13)32-24-30-12-17(25(26,27)28)21(34-24)20-16-8-9-18(22-31-14(2)39-36-22)33-23(16)37(35-20)19-5-3-4-10-38-19/h8-9,12-13,15,19,29H,3-7,10-11H2,1-2H3,(H,30,32,34)/t13-,15-,19?/m0/s1
InChIKeyZEVTVRHHXXVIBN-MEFJIFBHSA-N
MW543.55 g/mol
LogP4.52
Rot. Bonds5

About 4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 139330824) has the molecular formula C25H28F3N9O2 and a molecular weight of 543.55 g/mol. Its IUPAC name is 4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID139330824
Molecular FormulaC25H28F3N9O2
Molecular Weight543.55 g/mol
Exact Mass543.23
IUPAC Name4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1nc(-c2ccc3c(-c4nc(N[C@H]5CC[C@H](C)NC5)ncc4C(F)(F)F)nn(C4CCCCO4)c3n2)no1
InChIInChI=1S/C25H28F3N9O2/c1-13-6-7-15(11-29-13)32-24-30-12-17(25(26,27)28)21(34-24)20-16-8-9-18(22-31-14(2)39-36-22)33-23(16)37(35-20)19-5-3-4-10-38-19/h8-9,12-13,15,19,29H,3-7,10-11H2,1-2H3,(H,30,32,34)/t13-,15-,19?/m0/s1
InChIKeyZEVTVRHHXXVIBN-MEFJIFBHSA-N
XLogP4.52
TPSA128.70 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.55
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 139330824) is 4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is Cc1nc(-c2ccc3c(-c4nc(N[C@H]5CC[C@H](C)NC5)ncc4C(F)(F)F)nn(C4CCCCO4)c3n2)no1.
What is the InChIKey of 4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is ZEVTVRHHXXVIBN-MEFJIFBHSA-N. The full InChI is InChI=1S/C25H28F3N9O2/c1-13-6-7-15(11-29-13)32-24-30-12-17(25(26,27)28)21(34-24)20-16-8-9-18(22-31-14(2)39-36-22)33-23(16)37(35-20)19-5-3-4-10-38-19/h8-9,12-13,15,19,29H,3-7,10-11H2,1-2H3,(H,30,32,34)/t13-,15-,19?/m0/s1.
What are the key properties of 4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 543.55 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 139330824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).