[1-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-yl]methanol

C26H30F2N6O2 — CID 139390188

IUPAC[1-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-yl]methanol
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(N5CCC(CO)CC5)cn4)ncc3F)cc21
InChIInChI=1S/C26H30F2N6O2/c1-16(2)34-9-10-36-25-20(27)11-18(12-22(25)34)24-21(28)14-30-26(32-24)31-23-4-3-19(13-29-23)33-7-5-17(15-35)6-8-33/h3-4,11-14,16-17,35H,5-10,15H2,1-2H3,(H,29,30,31,32)
InChIKeySGOYVJDFFJKWDN-UHFFFAOYSA-N
MW496.56 g/mol
LogP4.38
Rot. Bonds6

About [1-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-yl]methanol

[1-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-yl]methanol (PubChem CID 139390188) has the molecular formula C26H30F2N6O2 and a molecular weight of 496.56 g/mol. Its IUPAC name is [1-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-yl]methanol
PubChem CID139390188
Molecular FormulaC26H30F2N6O2
Molecular Weight496.56 g/mol
Exact Mass496.24
IUPAC Name[1-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-yl]methanol
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(N5CCC(CO)CC5)cn4)ncc3F)cc21
InChIInChI=1S/C26H30F2N6O2/c1-16(2)34-9-10-36-25-20(27)11-18(12-22(25)34)24-21(28)14-30-26(32-24)31-23-4-3-19(13-29-23)33-7-5-17(15-35)6-8-33/h3-4,11-14,16-17,35H,5-10,15H2,1-2H3,(H,29,30,31,32)
InChIKeySGOYVJDFFJKWDN-UHFFFAOYSA-N
XLogP4.38
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [1-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-yl]methanol 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-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-yl]methanol?
The IUPAC name of [1-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-yl]methanol (CID 139390188) is [1-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-yl]methanol is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(N5CCC(CO)CC5)cn4)ncc3F)cc21.
What is the InChIKey of [1-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-yl]methanol?
The InChIKey is SGOYVJDFFJKWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N6O2/c1-16(2)34-9-10-36-25-20(27)11-18(12-22(25)34)24-21(28)14-30-26(32-24)31-23-4-3-19(13-29-23)33-7-5-17(15-35)6-8-33/h3-4,11-14,16-17,35H,5-10,15H2,1-2H3,(H,29,30,31,32).
What are the key properties of [1-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-yl]methanol?
[1-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-yl]methanol has a molecular weight of 496.56 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-yl]methanol is sourced from PubChem (CID 139390188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).