5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine

C26H30F2N6O2 — CID 139390023

IUPAC5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine
SMILESCOC1CCN(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(C)C)CCO5)n3)nc2)CC1
InChIInChI=1S/C26H30F2N6O2/c1-16(2)34-10-11-36-25-20(27)12-17(13-22(25)34)24-21(28)15-30-26(32-24)31-23-5-4-18(14-29-23)33-8-6-19(35-3)7-9-33/h4-5,12-16,19H,6-11H2,1-3H3,(H,29,30,31,32)
InChIKeyUHKSQQNYPYARFR-UHFFFAOYSA-N
MW496.56 g/mol
LogP4.78
Rot. Bonds6

About 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine

5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine (PubChem CID 139390023) has the molecular formula C26H30F2N6O2 and a molecular weight of 496.56 g/mol. Its IUPAC name is 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine
PubChem CID139390023
Molecular FormulaC26H30F2N6O2
Molecular Weight496.56 g/mol
Exact Mass496.24
IUPAC Name5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine
SMILESCOC1CCN(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(C)C)CCO5)n3)nc2)CC1
InChIInChI=1S/C26H30F2N6O2/c1-16(2)34-10-11-36-25-20(27)12-17(13-22(25)34)24-21(28)15-30-26(32-24)31-23-5-4-18(14-29-23)33-8-6-19(35-3)7-9-33/h4-5,12-16,19H,6-11H2,1-3H3,(H,29,30,31,32)
InChIKeyUHKSQQNYPYARFR-UHFFFAOYSA-N
XLogP4.78
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine 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 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine (CID 139390023) is 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine is COC1CCN(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(C)C)CCO5)n3)nc2)CC1.
What is the InChIKey of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is UHKSQQNYPYARFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N6O2/c1-16(2)34-10-11-36-25-20(27)12-17(13-22(25)34)24-21(28)15-30-26(32-24)31-23-5-4-18(14-29-23)33-8-6-19(35-3)7-9-33/h4-5,12-16,19H,6-11H2,1-3H3,(H,29,30,31,32).
What are the key properties of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine?
5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 496.56 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 139390023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).