N-[1-(3,4-difluorophenyl)ethyl]-6-[1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]quinazolin-2-amine

C26H23F2N7O — CID 135281162

IUPACN-[1-(3,4-difluorophenyl)ethyl]-6-[1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]quinazolin-2-amine
SMILESCC(Nc1ncc2cc(-c3ncnc4c3cnn4C3CCCCO3)ccc2n1)c1ccc(F)c(F)c1
InChIInChI=1S/C26H23F2N7O/c1-15(16-5-7-20(27)21(28)11-16)33-26-29-12-18-10-17(6-8-22(18)34-26)24-19-13-32-35(25(19)31-14-30-24)23-4-2-3-9-36-23/h5-8,10-15,23H,2-4,9H2,1H3,(H,29,33,34)
InChIKeyITYOVXLQTLVROO-UHFFFAOYSA-N
MW487.51 g/mol
LogP5.59
Rot. Bonds5

About N-[1-(3,4-difluorophenyl)ethyl]-6-[1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]quinazolin-2-amine

N-[1-(3,4-difluorophenyl)ethyl]-6-[1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]quinazolin-2-amine (PubChem CID 135281162) has the molecular formula C26H23F2N7O and a molecular weight of 487.51 g/mol. Its IUPAC name is N-[1-(3,4-difluorophenyl)ethyl]-6-[1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]quinazolin-2-amine.

Molecular Properties

Compound NameN-[1-(3,4-difluorophenyl)ethyl]-6-[1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]quinazolin-2-amine
PubChem CID135281162
Molecular FormulaC26H23F2N7O
Molecular Weight487.51 g/mol
Exact Mass487.19
IUPAC NameN-[1-(3,4-difluorophenyl)ethyl]-6-[1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]quinazolin-2-amine
SMILESCC(Nc1ncc2cc(-c3ncnc4c3cnn4C3CCCCO3)ccc2n1)c1ccc(F)c(F)c1
InChIInChI=1S/C26H23F2N7O/c1-15(16-5-7-20(27)21(28)11-16)33-26-29-12-18-10-17(6-8-22(18)34-26)24-19-13-32-35(25(19)31-14-30-24)23-4-2-3-9-36-23/h5-8,10-15,23H,2-4,9H2,1H3,(H,29,33,34)
InChIKeyITYOVXLQTLVROO-UHFFFAOYSA-N
XLogP5.59
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.51
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-difluorophenyl)ethyl]-6-[1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]quinazolin-2-amine?
The IUPAC name of N-[1-(3,4-difluorophenyl)ethyl]-6-[1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]quinazolin-2-amine (CID 135281162) is N-[1-(3,4-difluorophenyl)ethyl]-6-[1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]quinazolin-2-amine.
What is the SMILES notation for N-[1-(3,4-difluorophenyl)ethyl]-6-[1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]quinazolin-2-amine?
The canonical SMILES for N-[1-(3,4-difluorophenyl)ethyl]-6-[1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]quinazolin-2-amine is CC(Nc1ncc2cc(-c3ncnc4c3cnn4C3CCCCO3)ccc2n1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[1-(3,4-difluorophenyl)ethyl]-6-[1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]quinazolin-2-amine?
The InChIKey is ITYOVXLQTLVROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N7O/c1-15(16-5-7-20(27)21(28)11-16)33-26-29-12-18-10-17(6-8-22(18)34-26)24-19-13-32-35(25(19)31-14-30-24)23-4-2-3-9-36-23/h5-8,10-15,23H,2-4,9H2,1H3,(H,29,33,34).
What are the key properties of N-[1-(3,4-difluorophenyl)ethyl]-6-[1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]quinazolin-2-amine?
N-[1-(3,4-difluorophenyl)ethyl]-6-[1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]quinazolin-2-amine has a molecular weight of 487.51 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-difluorophenyl)ethyl]-6-[1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]quinazolin-2-amine is sourced from PubChem (CID 135281162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).