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]-2-hydroxyethanone

C26H29F2N7O3 — CID 139410427

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]-2-hydroxyethanone
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(N5CCN(C(=O)CO)CC5)cn4)ncc3F)cc21
InChIInChI=1S/C26H29F2N7O3/c1-16(2)35-9-10-38-25-19(27)11-17(12-21(25)35)24-20(28)14-30-26(32-24)31-22-4-3-18(13-29-22)33-5-7-34(8-6-33)23(37)15-36/h3-4,11-14,16,36H,5-10,15H2,1-2H3,(H,29,30,31,32)
InChIKeyPTUBNTQWBQUBRX-UHFFFAOYSA-N
MW525.56 g/mol
LogP2.81
Rot. Bonds6

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]-2-hydroxyethanone

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]-2-hydroxyethanone (PubChem CID 139410427) has the molecular formula C26H29F2N7O3 and a molecular weight of 525.56 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]-2-hydroxyethanone.

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]-2-hydroxyethanone
PubChem CID139410427
Molecular FormulaC26H29F2N7O3
Molecular Weight525.56 g/mol
Exact Mass525.23
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]-2-hydroxyethanone
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(N5CCN(C(=O)CO)CC5)cn4)ncc3F)cc21
InChIInChI=1S/C26H29F2N7O3/c1-16(2)35-9-10-38-25-19(27)11-17(12-21(25)35)24-20(28)14-30-26(32-24)31-22-4-3-18(13-29-22)33-5-7-34(8-6-33)23(37)15-36/h3-4,11-14,16,36H,5-10,15H2,1-2H3,(H,29,30,31,32)
InChIKeyPTUBNTQWBQUBRX-UHFFFAOYSA-N
XLogP2.81
TPSA106.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.56
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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]-2-hydroxyethanone 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]-2-hydroxyethanone?
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]-2-hydroxyethanone (CID 139410427) 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]-2-hydroxyethanone.
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]-2-hydroxyethanone?
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]-2-hydroxyethanone is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(N5CCN(C(=O)CO)CC5)cn4)ncc3F)cc21.
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]-2-hydroxyethanone?
The InChIKey is PTUBNTQWBQUBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N7O3/c1-16(2)35-9-10-38-25-19(27)11-17(12-21(25)35)24-20(28)14-30-26(32-24)31-22-4-3-18(13-29-22)33-5-7-34(8-6-33)23(37)15-36/h3-4,11-14,16,36H,5-10,15H2,1-2H3,(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]-2-hydroxyethanone?
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]-2-hydroxyethanone has a molecular weight of 525.56 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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]-2-hydroxyethanone is sourced from PubChem (CID 139410427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).