N-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine

C23H31N7O — CID 59686665

IUPACN-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCN1CCC(NCc2ccc(Nc3ncc4cnn(C5CCOCC5)c4n3)cc2)CC1
InChIInChI=1S/C23H31N7O/c1-29-10-6-19(7-11-29)24-14-17-2-4-20(5-3-17)27-23-25-15-18-16-26-30(22(18)28-23)21-8-12-31-13-9-21/h2-5,15-16,19,21,24H,6-14H2,1H3,(H,25,27,28)
InChIKeyGWOVCOWSBMNBJB-UHFFFAOYSA-N
MW421.55 g/mol
LogP3.11
Rot. Bonds6

About N-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine

N-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 59686665) has the molecular formula C23H31N7O and a molecular weight of 421.55 g/mol. Its IUPAC name is N-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound NameN-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID59686665
Molecular FormulaC23H31N7O
Molecular Weight421.55 g/mol
Exact Mass421.26
IUPAC NameN-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCN1CCC(NCc2ccc(Nc3ncc4cnn(C5CCOCC5)c4n3)cc2)CC1
InChIInChI=1S/C23H31N7O/c1-29-10-6-19(7-11-29)24-14-17-2-4-20(5-3-17)27-23-25-15-18-16-26-30(22(18)28-23)21-8-12-31-13-9-21/h2-5,15-16,19,21,24H,6-14H2,1H3,(H,25,27,28)
InChIKeyGWOVCOWSBMNBJB-UHFFFAOYSA-N
XLogP3.11
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of N-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine (CID 59686665) is N-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for N-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for N-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine is CN1CCC(NCc2ccc(Nc3ncc4cnn(C5CCOCC5)c4n3)cc2)CC1.
What is the InChIKey of N-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is GWOVCOWSBMNBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O/c1-29-10-6-19(7-11-29)24-14-17-2-4-20(5-3-17)27-23-25-15-18-16-26-30(22(18)28-23)21-8-12-31-13-9-21/h2-5,15-16,19,21,24H,6-14H2,1H3,(H,25,27,28).
What are the key properties of N-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine?
N-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 421.55 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 59686665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).