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]piperidin-1-yl]-2-hydroxyethanone

C27H30F2N6O3 — CID 139390091

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]piperidin-1-yl]-2-hydroxyethanone
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C(=O)CO)CC5)cn4)ncc3F)cc21
InChIInChI=1S/C27H30F2N6O3/c1-16(2)35-9-10-38-26-20(28)11-19(12-22(26)35)25-21(29)14-31-27(33-25)32-23-4-3-18(13-30-23)17-5-7-34(8-6-17)24(37)15-36/h3-4,11-14,16-17,36H,5-10,15H2,1-2H3,(H,30,31,32,33)
InChIKeyRNHRCKQJHFBOKM-UHFFFAOYSA-N
MW524.57 g/mol
LogP3.87
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]piperidin-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]piperidin-1-yl]-2-hydroxyethanone (PubChem CID 139390091) has the molecular formula C27H30F2N6O3 and a molecular weight of 524.57 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]piperidin-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]piperidin-1-yl]-2-hydroxyethanone
PubChem CID139390091
Molecular FormulaC27H30F2N6O3
Molecular Weight524.57 g/mol
Exact Mass524.23
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]piperidin-1-yl]-2-hydroxyethanone
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C(=O)CO)CC5)cn4)ncc3F)cc21
InChIInChI=1S/C27H30F2N6O3/c1-16(2)35-9-10-38-26-20(28)11-19(12-22(26)35)25-21(29)14-31-27(33-25)32-23-4-3-18(13-30-23)17-5-7-34(8-6-17)24(37)15-36/h3-4,11-14,16-17,36H,5-10,15H2,1-2H3,(H,30,31,32,33)
InChIKeyRNHRCKQJHFBOKM-UHFFFAOYSA-N
XLogP3.87
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 53.87
H-Bond Donors ≤ 52
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]piperidin-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]piperidin-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]piperidin-1-yl]-2-hydroxyethanone (CID 139390091) 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]piperidin-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]piperidin-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]piperidin-1-yl]-2-hydroxyethanone is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(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]piperidin-1-yl]-2-hydroxyethanone?
The InChIKey is RNHRCKQJHFBOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N6O3/c1-16(2)35-9-10-38-26-20(28)11-19(12-22(26)35)25-21(29)14-31-27(33-25)32-23-4-3-18(13-30-23)17-5-7-34(8-6-17)24(37)15-36/h3-4,11-14,16-17,36H,5-10,15H2,1-2H3,(H,30,31,32,33).
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]piperidin-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]piperidin-1-yl]-2-hydroxyethanone has a molecular weight of 524.57 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 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]piperidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 139390091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).