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

C24H23F2N7O — CID 139409821

IUPAC5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(1-methylpyrazol-3-yl)-2-pyridinyl]pyrimidin-2-amine
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(-c5ccn(C)n5)cn4)ncc3F)cc21
InChIInChI=1S/C24H23F2N7O/c1-14(2)33-8-9-34-23-17(25)10-16(11-20(23)33)22-18(26)13-28-24(30-22)29-21-5-4-15(12-27-21)19-6-7-32(3)31-19/h4-7,10-14H,8-9H2,1-3H3,(H,27,28,29,30)
InChIKeyFTTSHIXJYNQBTP-UHFFFAOYSA-N
MW463.49 g/mol
LogP4.57
Rot. Bonds5

About 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(1-methylpyrazol-3-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-(1-methylpyrazol-3-yl)-2-pyridinyl]pyrimidin-2-amine (PubChem CID 139409821) has the molecular formula C24H23F2N7O and a molecular weight of 463.49 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-(1-methylpyrazol-3-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-(1-methylpyrazol-3-yl)-2-pyridinyl]pyrimidin-2-amine
PubChem CID139409821
Molecular FormulaC24H23F2N7O
Molecular Weight463.49 g/mol
Exact Mass463.19
IUPAC Name5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(1-methylpyrazol-3-yl)-2-pyridinyl]pyrimidin-2-amine
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(-c5ccn(C)n5)cn4)ncc3F)cc21
InChIInChI=1S/C24H23F2N7O/c1-14(2)33-8-9-34-23-17(25)10-16(11-20(23)33)22-18(26)13-28-24(30-22)29-21-5-4-15(12-27-21)19-6-7-32(3)31-19/h4-7,10-14H,8-9H2,1-3H3,(H,27,28,29,30)
InChIKeyFTTSHIXJYNQBTP-UHFFFAOYSA-N
XLogP4.57
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 54.57
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-[5-(1-methylpyrazol-3-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-(1-methylpyrazol-3-yl)-2-pyridinyl]pyrimidin-2-amine (CID 139409821) is 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(1-methylpyrazol-3-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-(1-methylpyrazol-3-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-(1-methylpyrazol-3-yl)-2-pyridinyl]pyrimidin-2-amine is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(-c5ccn(C)n5)cn4)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-[5-(1-methylpyrazol-3-yl)-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is FTTSHIXJYNQBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N7O/c1-14(2)33-8-9-34-23-17(25)10-16(11-20(23)33)22-18(26)13-28-24(30-22)29-21-5-4-15(12-27-21)19-6-7-32(3)31-19/h4-7,10-14H,8-9H2,1-3H3,(H,27,28,29,30).
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-(1-methylpyrazol-3-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-(1-methylpyrazol-3-yl)-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 463.49 g/mol, XLogP of 4.57, 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-[5-(1-methylpyrazol-3-yl)-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 139409821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).