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

C25H29F2N7O — CID 139390013

IUPACN-[5-(4-aminopiperidin-1-yl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(N5CCC(N)CC5)cn4)ncc3F)cc21
InChIInChI=1S/C25H29F2N7O/c1-15(2)34-9-10-35-24-19(26)11-16(12-21(24)34)23-20(27)14-30-25(32-23)31-22-4-3-18(13-29-22)33-7-5-17(28)6-8-33/h3-4,11-15,17H,5-10,28H2,1-2H3,(H,29,30,31,32)
InChIKeySLHUOQIIOYHUFR-UHFFFAOYSA-N
MW481.55 g/mol
LogP4.10
Rot. Bonds5

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

N-[5-(4-aminopiperidin-1-yl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine (PubChem CID 139390013) has the molecular formula C25H29F2N7O and a molecular weight of 481.55 g/mol. Its IUPAC name is N-[5-(4-aminopiperidin-1-yl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-(4-aminopiperidin-1-yl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
PubChem CID139390013
Molecular FormulaC25H29F2N7O
Molecular Weight481.55 g/mol
Exact Mass481.24
IUPAC NameN-[5-(4-aminopiperidin-1-yl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(N5CCC(N)CC5)cn4)ncc3F)cc21
InChIInChI=1S/C25H29F2N7O/c1-15(2)34-9-10-35-24-19(26)11-16(12-21(24)34)23-20(27)14-30-25(32-23)31-22-4-3-18(13-29-22)33-7-5-17(28)6-8-33/h3-4,11-15,17H,5-10,28H2,1-2H3,(H,29,30,31,32)
InChIKeySLHUOQIIOYHUFR-UHFFFAOYSA-N
XLogP4.10
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-aminopiperidin-1-yl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine?
The IUPAC name of N-[5-(4-aminopiperidin-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 139390013) is N-[5-(4-aminopiperidin-1-yl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[5-(4-aminopiperidin-1-yl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine?
The canonical SMILES for N-[5-(4-aminopiperidin-1-yl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(N5CCC(N)CC5)cn4)ncc3F)cc21.
What is the InChIKey of N-[5-(4-aminopiperidin-1-yl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine?
The InChIKey is SLHUOQIIOYHUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N7O/c1-15(2)34-9-10-35-24-19(26)11-16(12-21(24)34)23-20(27)14-30-25(32-23)31-22-4-3-18(13-29-22)33-7-5-17(28)6-8-33/h3-4,11-15,17H,5-10,28H2,1-2H3,(H,29,30,31,32).
What are the key properties of N-[5-(4-aminopiperidin-1-yl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine?
N-[5-(4-aminopiperidin-1-yl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine has a molecular weight of 481.55 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-aminopiperidin-1-yl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine is sourced from PubChem (CID 139390013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).