(2,6-difluorophenyl)-[2-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]morpholin-4-yl]methanone

C26H25F2N7O3 — CID 118216897

IUPAC(2,6-difluorophenyl)-[2-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]morpholin-4-yl]methanone
SMILESO=C(c1c(F)cccc1F)N1CCOC(c2nnc3cc(-c4ccnc(NC5CCOCC5)n4)ccn23)C1
InChIInChI=1S/C26H25F2N7O3/c27-18-2-1-3-19(28)23(18)25(36)34-10-13-38-21(15-34)24-33-32-22-14-16(5-9-35(22)24)20-4-8-29-26(31-20)30-17-6-11-37-12-7-17/h1-5,8-9,14,17,21H,6-7,10-13,15H2,(H,29,30,31)
InChIKeyDOJAVRISNHIQAC-UHFFFAOYSA-N
MW521.53 g/mol
LogP3.27
Rot. Bonds5

About (2,6-difluorophenyl)-[2-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]morpholin-4-yl]methanone

(2,6-difluorophenyl)-[2-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]morpholin-4-yl]methanone (PubChem CID 118216897) has the molecular formula C26H25F2N7O3 and a molecular weight of 521.53 g/mol. Its IUPAC name is (2,6-difluorophenyl)-[2-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]morpholin-4-yl]methanone.

Molecular Properties

Compound Name(2,6-difluorophenyl)-[2-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]morpholin-4-yl]methanone
PubChem CID118216897
Molecular FormulaC26H25F2N7O3
Molecular Weight521.53 g/mol
Exact Mass521.20
IUPAC Name(2,6-difluorophenyl)-[2-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]morpholin-4-yl]methanone
SMILESO=C(c1c(F)cccc1F)N1CCOC(c2nnc3cc(-c4ccnc(NC5CCOCC5)n4)ccn23)C1
InChIInChI=1S/C26H25F2N7O3/c27-18-2-1-3-19(28)23(18)25(36)34-10-13-38-21(15-34)24-33-32-22-14-16(5-9-35(22)24)20-4-8-29-26(31-20)30-17-6-11-37-12-7-17/h1-5,8-9,14,17,21H,6-7,10-13,15H2,(H,29,30,31)
InChIKeyDOJAVRISNHIQAC-UHFFFAOYSA-N
XLogP3.27
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.53
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2,6-difluorophenyl)-[2-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]morpholin-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl)-[2-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]morpholin-4-yl]methanone?
The IUPAC name of (2,6-difluorophenyl)-[2-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]morpholin-4-yl]methanone (CID 118216897) is (2,6-difluorophenyl)-[2-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]morpholin-4-yl]methanone.
What is the SMILES notation for (2,6-difluorophenyl)-[2-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]morpholin-4-yl]methanone?
The canonical SMILES for (2,6-difluorophenyl)-[2-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]morpholin-4-yl]methanone is O=C(c1c(F)cccc1F)N1CCOC(c2nnc3cc(-c4ccnc(NC5CCOCC5)n4)ccn23)C1.
What is the InChIKey of (2,6-difluorophenyl)-[2-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]morpholin-4-yl]methanone?
The InChIKey is DOJAVRISNHIQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N7O3/c27-18-2-1-3-19(28)23(18)25(36)34-10-13-38-21(15-34)24-33-32-22-14-16(5-9-35(22)24)20-4-8-29-26(31-20)30-17-6-11-37-12-7-17/h1-5,8-9,14,17,21H,6-7,10-13,15H2,(H,29,30,31).
What are the key properties of (2,6-difluorophenyl)-[2-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]morpholin-4-yl]methanone?
(2,6-difluorophenyl)-[2-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]morpholin-4-yl]methanone has a molecular weight of 521.53 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorophenyl)-[2-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]morpholin-4-yl]methanone is sourced from PubChem (CID 118216897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).