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

C23H29F2N7O — CID 129013216

IUPACN-[1-[2,2-difluoro-2-(6-methyl-3-pyridinyl)ethyl]piperidin-4-yl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(C(F)(F)CN2CCC(Nc3ncnc4c3cnn4C3CCCCO3)CC2)cn1
InChIInChI=1S/C23H29F2N7O/c1-16-5-6-17(12-26-16)23(24,25)14-31-9-7-18(8-10-31)30-21-19-13-29-32(22(19)28-15-27-21)20-4-2-3-11-33-20/h5-6,12-13,15,18,20H,2-4,7-11,14H2,1H3,(H,27,28,30)
InChIKeyDBLZMRMTVHMPJQ-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.90
Rot. Bonds6

About N-[1-[2,2-difluoro-2-(6-methyl-3-pyridinyl)ethyl]piperidin-4-yl]-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]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 129013216) has the molecular formula C23H29F2N7O and a molecular weight of 457.53 g/mol. Its IUPAC name is N-[1-[2,2-difluoro-2-(6-methyl-3-pyridinyl)ethyl]piperidin-4-yl]-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]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID129013216
Molecular FormulaC23H29F2N7O
Molecular Weight457.53 g/mol
Exact Mass457.24
IUPAC NameN-[1-[2,2-difluoro-2-(6-methyl-3-pyridinyl)ethyl]piperidin-4-yl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(C(F)(F)CN2CCC(Nc3ncnc4c3cnn4C3CCCCO3)CC2)cn1
InChIInChI=1S/C23H29F2N7O/c1-16-5-6-17(12-26-16)23(24,25)14-31-9-7-18(8-10-31)30-21-19-13-29-32(22(19)28-15-27-21)20-4-2-3-11-33-20/h5-6,12-13,15,18,20H,2-4,7-11,14H2,1H3,(H,27,28,30)
InChIKeyDBLZMRMTVHMPJQ-UHFFFAOYSA-N
XLogP3.90
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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]-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]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 129013216) is N-[1-[2,2-difluoro-2-(6-methyl-3-pyridinyl)ethyl]piperidin-4-yl]-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]-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]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine is Cc1ccc(C(F)(F)CN2CCC(Nc3ncnc4c3cnn4C3CCCCO3)CC2)cn1.
What is the InChIKey of N-[1-[2,2-difluoro-2-(6-methyl-3-pyridinyl)ethyl]piperidin-4-yl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is DBLZMRMTVHMPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N7O/c1-16-5-6-17(12-26-16)23(24,25)14-31-9-7-18(8-10-31)30-21-19-13-29-32(22(19)28-15-27-21)20-4-2-3-11-33-20/h5-6,12-13,15,18,20H,2-4,7-11,14H2,1H3,(H,27,28,30).
What are the key properties of N-[1-[2,2-difluoro-2-(6-methyl-3-pyridinyl)ethyl]piperidin-4-yl]-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]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 457.53 g/mol, XLogP of 3.90, 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]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 129013216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).