1-[6-[[4-(4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-ol

C26H28F2N6O2 — CID 139390105

IUPAC1-[6-[[4-(4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-ol
SMILESOC1CCN(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C4CCC4)CCO5)n3)nc2)CC1
InChIInChI=1S/C26H28F2N6O2/c27-20-12-16(13-22-25(20)36-11-10-34(22)17-2-1-3-17)24-21(28)15-30-26(32-24)31-23-5-4-18(14-29-23)33-8-6-19(35)7-9-33/h4-5,12-15,17,19,35H,1-3,6-11H2,(H,29,30,31,32)
InChIKeyNBJSISKLAZWALR-UHFFFAOYSA-N
MW494.55 g/mol
LogP4.27
Rot. Bonds5

About 1-[6-[[4-(4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-ol

1-[6-[[4-(4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-ol (PubChem CID 139390105) has the molecular formula C26H28F2N6O2 and a molecular weight of 494.55 g/mol. Its IUPAC name is 1-[6-[[4-(4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[6-[[4-(4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-ol
PubChem CID139390105
Molecular FormulaC26H28F2N6O2
Molecular Weight494.55 g/mol
Exact Mass494.22
IUPAC Name1-[6-[[4-(4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-ol
SMILESOC1CCN(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C4CCC4)CCO5)n3)nc2)CC1
InChIInChI=1S/C26H28F2N6O2/c27-20-12-16(13-22-25(20)36-11-10-34(22)17-2-1-3-17)24-21(28)15-30-26(32-24)31-23-5-4-18(14-29-23)33-8-6-19(35)7-9-33/h4-5,12-15,17,19,35H,1-3,6-11H2,(H,29,30,31,32)
InChIKeyNBJSISKLAZWALR-UHFFFAOYSA-N
XLogP4.27
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[6-[[4-(4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[4-(4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-ol?
The IUPAC name of 1-[6-[[4-(4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-ol (CID 139390105) is 1-[6-[[4-(4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-ol.
What is the SMILES notation for 1-[6-[[4-(4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-ol?
The canonical SMILES for 1-[6-[[4-(4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-ol is OC1CCN(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C4CCC4)CCO5)n3)nc2)CC1.
What is the InChIKey of 1-[6-[[4-(4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-ol?
The InChIKey is NBJSISKLAZWALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6O2/c27-20-12-16(13-22-25(20)36-11-10-34(22)17-2-1-3-17)24-21(28)15-30-26(32-24)31-23-5-4-18(14-29-23)33-8-6-19(35)7-9-33/h4-5,12-15,17,19,35H,1-3,6-11H2,(H,29,30,31,32).
What are the key properties of 1-[6-[[4-(4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-ol?
1-[6-[[4-(4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-ol has a molecular weight of 494.55 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[4-(4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-ol is sourced from PubChem (CID 139390105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).