N-[1-[2,2-difluoro-2-(6-methyl-3-pyridinyl)ethyl]piperidin-4-yl]-3-methyl-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C24H31F2N7O — CID 129013219

IUPACN-[1-[2,2-difluoro-2-(6-methyl-3-pyridinyl)ethyl]piperidin-4-yl]-3-methyl-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(C(F)(F)CN2CCC(Nc3ncnc4c3c(C)nn4C3CCCCO3)CC2)cn1
InChIInChI=1S/C24H31F2N7O/c1-16-6-7-18(13-27-16)24(25,26)14-32-10-8-19(9-11-32)30-22-21-17(2)31-33(23(21)29-15-28-22)20-5-3-4-12-34-20/h6-7,13,15,19-20H,3-5,8-12,14H2,1-2H3,(H,28,29,30)
InChIKeyMMGXUHVIMSQGKX-UHFFFAOYSA-N
MW471.56 g/mol
LogP4.21
Rot. Bonds6

About N-[1-[2,2-difluoro-2-(6-methyl-3-pyridinyl)ethyl]piperidin-4-yl]-3-methyl-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine

N-[1-[2,2-difluoro-2-(6-methyl-3-pyridinyl)ethyl]piperidin-4-yl]-3-methyl-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 129013219) has the molecular formula C24H31F2N7O and a molecular weight of 471.56 g/mol. Its IUPAC name is N-[1-[2,2-difluoro-2-(6-methyl-3-pyridinyl)ethyl]piperidin-4-yl]-3-methyl-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-[2,2-difluoro-2-(6-methyl-3-pyridinyl)ethyl]piperidin-4-yl]-3-methyl-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID129013219
Molecular FormulaC24H31F2N7O
Molecular Weight471.56 g/mol
Exact Mass471.26
IUPAC NameN-[1-[2,2-difluoro-2-(6-methyl-3-pyridinyl)ethyl]piperidin-4-yl]-3-methyl-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(C(F)(F)CN2CCC(Nc3ncnc4c3c(C)nn4C3CCCCO3)CC2)cn1
InChIInChI=1S/C24H31F2N7O/c1-16-6-7-18(13-27-16)24(25,26)14-32-10-8-19(9-11-32)30-22-21-17(2)31-33(23(21)29-15-28-22)20-5-3-4-12-34-20/h6-7,13,15,19-20H,3-5,8-12,14H2,1-2H3,(H,28,29,30)
InChIKeyMMGXUHVIMSQGKX-UHFFFAOYSA-N
XLogP4.21
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[1-[2,2-difluoro-2-(6-methyl-3-pyridinyl)ethyl]piperidin-4-yl]-3-methyl-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2,2-difluoro-2-(6-methyl-3-pyridinyl)ethyl]piperidin-4-yl]-3-methyl-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[1-[2,2-difluoro-2-(6-methyl-3-pyridinyl)ethyl]piperidin-4-yl]-3-methyl-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 129013219) is N-[1-[2,2-difluoro-2-(6-methyl-3-pyridinyl)ethyl]piperidin-4-yl]-3-methyl-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[1-[2,2-difluoro-2-(6-methyl-3-pyridinyl)ethyl]piperidin-4-yl]-3-methyl-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[1-[2,2-difluoro-2-(6-methyl-3-pyridinyl)ethyl]piperidin-4-yl]-3-methyl-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine is Cc1ccc(C(F)(F)CN2CCC(Nc3ncnc4c3c(C)nn4C3CCCCO3)CC2)cn1.
What is the InChIKey of N-[1-[2,2-difluoro-2-(6-methyl-3-pyridinyl)ethyl]piperidin-4-yl]-3-methyl-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is MMGXUHVIMSQGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2N7O/c1-16-6-7-18(13-27-16)24(25,26)14-32-10-8-19(9-11-32)30-22-21-17(2)31-33(23(21)29-15-28-22)20-5-3-4-12-34-20/h6-7,13,15,19-20H,3-5,8-12,14H2,1-2H3,(H,28,29,30).
What are the key properties of N-[1-[2,2-difluoro-2-(6-methyl-3-pyridinyl)ethyl]piperidin-4-yl]-3-methyl-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
N-[1-[2,2-difluoro-2-(6-methyl-3-pyridinyl)ethyl]piperidin-4-yl]-3-methyl-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 471.56 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2,2-difluoro-2-(6-methyl-3-pyridinyl)ethyl]piperidin-4-yl]-3-methyl-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 129013219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).