2-N-[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]pyridine-2,5-diamine

C23H26F2N6O — CID 139409841

IUPAC2-N-[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]pyridine-2,5-diamine
SMILESCCC(C)N1CC(C)(C)Oc2c(F)cc(-c3nc(Nc4ccc(N)cn4)ncc3F)cc21
InChIInChI=1S/C23H26F2N6O/c1-5-13(2)31-12-23(3,4)32-21-16(24)8-14(9-18(21)31)20-17(25)11-28-22(30-20)29-19-7-6-15(26)10-27-19/h6-11,13H,5,12,26H2,1-4H3,(H,27,28,29,30)
InChIKeySGFPHLNASJARID-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.92
Rot. Bonds5

About 2-N-[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]pyridine-2,5-diamine

2-N-[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]pyridine-2,5-diamine (PubChem CID 139409841) has the molecular formula C23H26F2N6O and a molecular weight of 440.50 g/mol. Its IUPAC name is 2-N-[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]pyridine-2,5-diamine.

Molecular Properties

Compound Name2-N-[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]pyridine-2,5-diamine
PubChem CID139409841
Molecular FormulaC23H26F2N6O
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Name2-N-[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]pyridine-2,5-diamine
SMILESCCC(C)N1CC(C)(C)Oc2c(F)cc(-c3nc(Nc4ccc(N)cn4)ncc3F)cc21
InChIInChI=1S/C23H26F2N6O/c1-5-13(2)31-12-23(3,4)32-21-16(24)8-14(9-18(21)31)20-17(25)11-28-22(30-20)29-19-7-6-15(26)10-27-19/h6-11,13H,5,12,26H2,1-4H3,(H,27,28,29,30)
InChIKeySGFPHLNASJARID-UHFFFAOYSA-N
XLogP4.92
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-N-[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]pyridine-2,5-diamine with MolForge

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Launch Full Analysis

Related Compounds

2-[1-[[4-[[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]methyl]piperidin-4-yl]propan-2-ol
CID 139409961
N-[5-(aminomethyl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
CID 162478363
2-[4-[[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-2-fluorophenoxy]-N,N-dimethylethanamine
CID 159986913
2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]aniline
CID 158055996
5-fluoro-4-(8-fluoro-4-propan-2-ylspiro[3H-1,4-benzoxazine-2,1'-cyclohexane]-6-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
CID 166120706
N-[5-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-amine
CID 139410543
2-fluoro-4-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]benzene-1,4-diamine
CID 139410180
5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]pyrimidin-2-amine
CID 156761505
2-[[6-[[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-3-pyridinyl]methyl]thiazinane 1,1-dioxide
CID 161400670
2-bromo-1-[4-[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-1-yl]ethanone
CID 170777652
N-[5-(2,6-dimethylmorpholin-2-yl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
CID 175102041
N-[5-(1,4-diazepan-1-yl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
CID 139390133

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]pyridine-2,5-diamine?
The IUPAC name of 2-N-[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]pyridine-2,5-diamine (CID 139409841) is 2-N-[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]pyridine-2,5-diamine.
What is the SMILES notation for 2-N-[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]pyridine-2,5-diamine?
The canonical SMILES for 2-N-[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]pyridine-2,5-diamine is CCC(C)N1CC(C)(C)Oc2c(F)cc(-c3nc(Nc4ccc(N)cn4)ncc3F)cc21.
What is the InChIKey of 2-N-[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]pyridine-2,5-diamine?
The InChIKey is SGFPHLNASJARID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N6O/c1-5-13(2)31-12-23(3,4)32-21-16(24)8-14(9-18(21)31)20-17(25)11-28-22(30-20)29-19-7-6-15(26)10-27-19/h6-11,13H,5,12,26H2,1-4H3,(H,27,28,29,30).
What are the key properties of 2-N-[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]pyridine-2,5-diamine?
2-N-[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]pyridine-2,5-diamine has a molecular weight of 440.50 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]pyridine-2,5-diamine is sourced from PubChem (CID 139409841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).