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

C25H29F2N7O — CID 139390132

IUPAC5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]pyrimidin-2-amine
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)nn4)ncc3F)cc21
InChIInChI=1S/C25H29F2N7O/c1-15(2)34-10-11-35-24-18(26)12-17(13-21(24)34)23-19(27)14-28-25(30-23)29-22-5-4-20(31-32-22)16-6-8-33(3)9-7-16/h4-5,12-16H,6-11H2,1-3H3,(H,28,29,30,32)
InChIKeyMHBAURANSRCGRJ-UHFFFAOYSA-N
MW481.55 g/mol
LogP4.37
Rot. Bonds5

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

5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]pyrimidin-2-amine (PubChem CID 139390132) has the molecular formula C25H29F2N7O and a molecular weight of 481.55 g/mol. Its IUPAC name is 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]pyrimidin-2-amine
PubChem CID139390132
Molecular FormulaC25H29F2N7O
Molecular Weight481.55 g/mol
Exact Mass481.24
IUPAC Name5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]pyrimidin-2-amine
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)nn4)ncc3F)cc21
InChIInChI=1S/C25H29F2N7O/c1-15(2)34-10-11-35-24-18(26)12-17(13-21(24)34)23-19(27)14-28-25(30-23)29-22-5-4-20(31-32-22)16-6-8-33(3)9-7-16/h4-5,12-16H,6-11H2,1-3H3,(H,28,29,30,32)
InChIKeyMHBAURANSRCGRJ-UHFFFAOYSA-N
XLogP4.37
TPSA79.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]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-[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]pyrimidin-2-amine (CID 139390132) is 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]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-[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]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-[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]pyrimidin-2-amine is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)nn4)ncc3F)cc21.
What is the InChIKey of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]pyrimidin-2-amine?
The InChIKey is MHBAURANSRCGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N7O/c1-15(2)34-10-11-35-24-18(26)12-17(13-21(24)34)23-19(27)14-28-25(30-23)29-22-5-4-20(31-32-22)16-6-8-33(3)9-7-16/h4-5,12-16H,6-11H2,1-3H3,(H,28,29,30,32).
What are the key properties of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]pyrimidin-2-amine?
5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]pyrimidin-2-amine has a molecular weight of 481.55 g/mol, XLogP of 4.37, 5 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-[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 139390132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).