4-[3-(6-amino-5-methoxy-3-pyridinyl)-1-(oxan-4-yl)pyrazol-4-yl]-N-(2,2-difluoroethyl)pyrimidin-2-amine

C20H23F2N7O2 — CID 25183199

IUPAC4-[3-(6-amino-5-methoxy-3-pyridinyl)-1-(oxan-4-yl)pyrazol-4-yl]-N-(2,2-difluoroethyl)pyrimidin-2-amine
SMILESCOc1cc(-c2nn(C3CCOCC3)cc2-c2ccnc(NCC(F)F)n2)cnc1N
InChIInChI=1S/C20H23F2N7O2/c1-30-16-8-12(9-25-19(16)23)18-14(11-29(28-18)13-3-6-31-7-4-13)15-2-5-24-20(27-15)26-10-17(21)22/h2,5,8-9,11,13,17H,3-4,6-7,10H2,1H3,(H2,23,25)(H,24,26,27)
InChIKeyZIDOJIGJSZYPCA-UHFFFAOYSA-N
MW431.45 g/mol
LogP3.02
Rot. Bonds7

About 4-[3-(6-amino-5-methoxy-3-pyridinyl)-1-(oxan-4-yl)pyrazol-4-yl]-N-(2,2-difluoroethyl)pyrimidin-2-amine

4-[3-(6-amino-5-methoxy-3-pyridinyl)-1-(oxan-4-yl)pyrazol-4-yl]-N-(2,2-difluoroethyl)pyrimidin-2-amine (PubChem CID 25183199) has the molecular formula C20H23F2N7O2 and a molecular weight of 431.45 g/mol. Its IUPAC name is 4-[3-(6-amino-5-methoxy-3-pyridinyl)-1-(oxan-4-yl)pyrazol-4-yl]-N-(2,2-difluoroethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-(6-amino-5-methoxy-3-pyridinyl)-1-(oxan-4-yl)pyrazol-4-yl]-N-(2,2-difluoroethyl)pyrimidin-2-amine
PubChem CID25183199
Molecular FormulaC20H23F2N7O2
Molecular Weight431.45 g/mol
Exact Mass431.19
IUPAC Name4-[3-(6-amino-5-methoxy-3-pyridinyl)-1-(oxan-4-yl)pyrazol-4-yl]-N-(2,2-difluoroethyl)pyrimidin-2-amine
SMILESCOc1cc(-c2nn(C3CCOCC3)cc2-c2ccnc(NCC(F)F)n2)cnc1N
InChIInChI=1S/C20H23F2N7O2/c1-30-16-8-12(9-25-19(16)23)18-14(11-29(28-18)13-3-6-31-7-4-13)15-2-5-24-20(27-15)26-10-17(21)22/h2,5,8-9,11,13,17H,3-4,6-7,10H2,1H3,(H2,23,25)(H,24,26,27)
InChIKeyZIDOJIGJSZYPCA-UHFFFAOYSA-N
XLogP3.02
TPSA113.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(6-amino-5-methoxy-3-pyridinyl)-1-(oxan-4-yl)pyrazol-4-yl]-N-(2,2-difluoroethyl)pyrimidin-2-amine?
The IUPAC name of 4-[3-(6-amino-5-methoxy-3-pyridinyl)-1-(oxan-4-yl)pyrazol-4-yl]-N-(2,2-difluoroethyl)pyrimidin-2-amine (CID 25183199) is 4-[3-(6-amino-5-methoxy-3-pyridinyl)-1-(oxan-4-yl)pyrazol-4-yl]-N-(2,2-difluoroethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[3-(6-amino-5-methoxy-3-pyridinyl)-1-(oxan-4-yl)pyrazol-4-yl]-N-(2,2-difluoroethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[3-(6-amino-5-methoxy-3-pyridinyl)-1-(oxan-4-yl)pyrazol-4-yl]-N-(2,2-difluoroethyl)pyrimidin-2-amine is COc1cc(-c2nn(C3CCOCC3)cc2-c2ccnc(NCC(F)F)n2)cnc1N.
What is the InChIKey of 4-[3-(6-amino-5-methoxy-3-pyridinyl)-1-(oxan-4-yl)pyrazol-4-yl]-N-(2,2-difluoroethyl)pyrimidin-2-amine?
The InChIKey is ZIDOJIGJSZYPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N7O2/c1-30-16-8-12(9-25-19(16)23)18-14(11-29(28-18)13-3-6-31-7-4-13)15-2-5-24-20(27-15)26-10-17(21)22/h2,5,8-9,11,13,17H,3-4,6-7,10H2,1H3,(H2,23,25)(H,24,26,27).
What are the key properties of 4-[3-(6-amino-5-methoxy-3-pyridinyl)-1-(oxan-4-yl)pyrazol-4-yl]-N-(2,2-difluoroethyl)pyrimidin-2-amine?
4-[3-(6-amino-5-methoxy-3-pyridinyl)-1-(oxan-4-yl)pyrazol-4-yl]-N-(2,2-difluoroethyl)pyrimidin-2-amine has a molecular weight of 431.45 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6-amino-5-methoxy-3-pyridinyl)-1-(oxan-4-yl)pyrazol-4-yl]-N-(2,2-difluoroethyl)pyrimidin-2-amine is sourced from PubChem (CID 25183199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).