N-[2,5-bis(trifluoromethyl)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine

C18H16F6N6 — CID 91756003

IUPACN-[2,5-bis(trifluoromethyl)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESFC(F)(F)c1ccc(C(F)(F)F)c(Nc2ncnc3c2cnn3C2CCNCC2)c1
InChIInChI=1S/C18H16F6N6/c19-17(20,21)10-1-2-13(18(22,23)24)14(7-10)29-15-12-8-28-30(16(12)27-9-26-15)11-3-5-25-6-4-11/h1-2,7-9,11,25H,3-6H2,(H,26,27,29)
InChIKeyKSZJWZRYRXKMRZ-UHFFFAOYSA-N
MW430.36 g/mol
LogP4.53
Rot. Bonds3

About N-[2,5-bis(trifluoromethyl)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine

N-[2,5-bis(trifluoromethyl)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 91756003) has the molecular formula C18H16F6N6 and a molecular weight of 430.36 g/mol. Its IUPAC name is N-[2,5-bis(trifluoromethyl)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2,5-bis(trifluoromethyl)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID91756003
Molecular FormulaC18H16F6N6
Molecular Weight430.36 g/mol
Exact Mass430.13
IUPAC NameN-[2,5-bis(trifluoromethyl)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESFC(F)(F)c1ccc(C(F)(F)F)c(Nc2ncnc3c2cnn3C2CCNCC2)c1
InChIInChI=1S/C18H16F6N6/c19-17(20,21)10-1-2-13(18(22,23)24)14(7-10)29-15-12-8-28-30(16(12)27-9-26-15)11-3-5-25-6-4-11/h1-2,7-9,11,25H,3-6H2,(H,26,27,29)
InChIKeyKSZJWZRYRXKMRZ-UHFFFAOYSA-N
XLogP4.53
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.36
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-chloro-5-(trifluoromethyl)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 91755812
N-(2,3-difluorophenyl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 91755669
N-(3-methylphenyl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 91756034
N-(3-iodophenyl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 91755831
N-[(2,6-difluorophenyl)methyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 91756043
1-cyclopropyl-4-piperazin-1-ylpyrazolo[5,4-d]pyrimidine;dihydrochloride
CID 141114356
(2S,6S)-2,6-dimethyl-4-(1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)morpholine
CID 124679286
4-(3-methylpiperidin-1-yl)-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidine
CID 91755584
1-piperidin-4-yl-5-(trifluoromethyl)benzotriazole;hydrate;hydrochloride
CID 53444633
2-[2,5-bis(trifluoromethyl)anilino]phenol
CID 155290288
N-cyclopropyl-4-methyl-3-[[1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzamide
CID 23400240
1-[2,5-bis(trifluoromethyl)phenyl]piperazine;hydrochloride
CID 130454922

Frequently Asked Questions

What is the IUPAC name of N-[2,5-bis(trifluoromethyl)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[2,5-bis(trifluoromethyl)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine (CID 91756003) is N-[2,5-bis(trifluoromethyl)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2,5-bis(trifluoromethyl)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[2,5-bis(trifluoromethyl)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine is FC(F)(F)c1ccc(C(F)(F)F)c(Nc2ncnc3c2cnn3C2CCNCC2)c1.
What is the InChIKey of N-[2,5-bis(trifluoromethyl)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is KSZJWZRYRXKMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F6N6/c19-17(20,21)10-1-2-13(18(22,23)24)14(7-10)29-15-12-8-28-30(16(12)27-9-26-15)11-3-5-25-6-4-11/h1-2,7-9,11,25H,3-6H2,(H,26,27,29).
What are the key properties of N-[2,5-bis(trifluoromethyl)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine?
N-[2,5-bis(trifluoromethyl)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 430.36 g/mol, XLogP of 4.53, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,5-bis(trifluoromethyl)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 91756003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).