1-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(piperidin-4-ylmethyl)-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine

C42H41F6N13O2 — CID 122443082

IUPAC1-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(piperidin-4-ylmethyl)-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)Cn1nc(-c2ccc3nc(OCC(F)(F)F)ccc3c2)c2c(N)ncnc21.Nc1ncnc2c1c(-c1ccc3nc(OCC(F)(F)F)ccc3c1)nn2CC1CCNCC1
InChIInChI=1S/C22H22F3N7O.C20H19F3N6O/c23-22(24,25)11-33-17-4-2-14-9-15(1-3-16(14)30-17)19-18-20(26)28-12-29-21(18)32(31-19)10-13-5-7-27-8-6-13;1-11(2)8-29-19-16(18(24)25-10-26-19)17(28-29)13-3-5-14-12(7-13)4-6-15(27-14)30-9-20(21,22)23/h1-4,9,12-13,27H,5-8,10-11H2,(H2,26,28,29);3-7,10-11H,8-9H2,1-2H3,(H2,24,25,26)
InChIKeyODYHIVYKHWZSEW-UHFFFAOYSA-N
MW873.87 g/mol
LogP7.79
Rot. Bonds10

About 1-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(piperidin-4-ylmethyl)-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine

1-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(piperidin-4-ylmethyl)-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 122443082) has the molecular formula C42H41F6N13O2 and a molecular weight of 873.87 g/mol. Its IUPAC name is 1-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(piperidin-4-ylmethyl)-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(piperidin-4-ylmethyl)-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID122443082
Molecular FormulaC42H41F6N13O2
Molecular Weight873.87 g/mol
Exact Mass873.34
IUPAC Name1-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(piperidin-4-ylmethyl)-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)Cn1nc(-c2ccc3nc(OCC(F)(F)F)ccc3c2)c2c(N)ncnc21.Nc1ncnc2c1c(-c1ccc3nc(OCC(F)(F)F)ccc3c1)nn2CC1CCNCC1
InChIInChI=1S/C22H22F3N7O.C20H19F3N6O/c23-22(24,25)11-33-17-4-2-14-9-15(1-3-16(14)30-17)19-18-20(26)28-12-29-21(18)32(31-19)10-13-5-7-27-8-6-13;1-11(2)8-29-19-16(18(24)25-10-26-19)17(28-29)13-3-5-14-12(7-13)4-6-15(27-14)30-9-20(21,22)23/h1-4,9,12-13,27H,5-8,10-11H2,(H2,26,28,29);3-7,10-11H,8-9H2,1-2H3,(H2,24,25,26)
InChIKeyODYHIVYKHWZSEW-UHFFFAOYSA-N
XLogP7.79
TPSA195.51 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.87
LogP ≤ 57.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 1-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(piperidin-4-ylmethyl)-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(piperidin-4-ylmethyl)-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(piperidin-4-ylmethyl)-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 122443082) is 1-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(piperidin-4-ylmethyl)-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(piperidin-4-ylmethyl)-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(piperidin-4-ylmethyl)-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine is CC(C)Cn1nc(-c2ccc3nc(OCC(F)(F)F)ccc3c2)c2c(N)ncnc21.Nc1ncnc2c1c(-c1ccc3nc(OCC(F)(F)F)ccc3c1)nn2CC1CCNCC1.
What is the InChIKey of 1-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(piperidin-4-ylmethyl)-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is ODYHIVYKHWZSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7O.C20H19F3N6O/c23-22(24,25)11-33-17-4-2-14-9-15(1-3-16(14)30-17)19-18-20(26)28-12-29-21(18)32(31-19)10-13-5-7-27-8-6-13;1-11(2)8-29-19-16(18(24)25-10-26-19)17(28-29)13-3-5-14-12(7-13)4-6-15(27-14)30-9-20(21,22)23/h1-4,9,12-13,27H,5-8,10-11H2,(H2,26,28,29);3-7,10-11H,8-9H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(piperidin-4-ylmethyl)-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(piperidin-4-ylmethyl)-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 873.87 g/mol, XLogP of 7.79, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(piperidin-4-ylmethyl)-3-[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 122443082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).