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]piperazin-1-yl]ethanone

C26H29F2N7O2 — CID 139390056

IUPAC1-[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]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(C)C)CCO5)n3)nc2)CC1
InChIInChI=1S/C26H29F2N7O2/c1-16(2)35-10-11-37-25-20(27)12-18(13-22(25)35)24-21(28)15-30-26(32-24)31-23-5-4-19(14-29-23)34-8-6-33(7-9-34)17(3)36/h4-5,12-16H,6-11H2,1-3H3,(H,29,30,31,32)
InChIKeyYNRGKDBIZBNELI-UHFFFAOYSA-N
MW509.56 g/mol
LogP3.84
Rot. Bonds5

About 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]piperazin-1-yl]ethanone

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]piperazin-1-yl]ethanone (PubChem CID 139390056) has the molecular formula C26H29F2N7O2 and a molecular weight of 509.56 g/mol. Its IUPAC name is 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]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[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]piperazin-1-yl]ethanone
PubChem CID139390056
Molecular FormulaC26H29F2N7O2
Molecular Weight509.56 g/mol
Exact Mass509.24
IUPAC Name1-[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]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(C)C)CCO5)n3)nc2)CC1
InChIInChI=1S/C26H29F2N7O2/c1-16(2)35-10-11-37-25-20(27)12-18(13-22(25)35)24-21(28)15-30-26(32-24)31-23-5-4-19(14-29-23)34-8-6-33(7-9-34)17(3)36/h4-5,12-16H,6-11H2,1-3H3,(H,29,30,31,32)
InChIKeyYNRGKDBIZBNELI-UHFFFAOYSA-N
XLogP3.84
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]piperazin-1-yl]ethanone?
The IUPAC name of 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]piperazin-1-yl]ethanone (CID 139390056) is 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]piperazin-1-yl]ethanone.
What is the SMILES notation for 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]piperazin-1-yl]ethanone?
The canonical SMILES for 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]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(C)C)CCO5)n3)nc2)CC1.
What is the InChIKey of 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]piperazin-1-yl]ethanone?
The InChIKey is YNRGKDBIZBNELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N7O2/c1-16(2)35-10-11-37-25-20(27)12-18(13-22(25)35)24-21(28)15-30-26(32-24)31-23-5-4-19(14-29-23)34-8-6-33(7-9-34)17(3)36/h4-5,12-16H,6-11H2,1-3H3,(H,29,30,31,32).
What are the key properties of 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]piperazin-1-yl]ethanone?
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]piperazin-1-yl]ethanone has a molecular weight of 509.56 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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]piperazin-1-yl]ethanone is sourced from PubChem (CID 139390056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).