tert-butyl 4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-2-oxo-1-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C30H34F2N6O4 — CID 139390125

IUPACtert-butyl 4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-2-oxo-1-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccn(C5=CCN(C(=O)OC(C)(C)C)CC5)c(=O)c4)ncc3F)cc21
InChIInChI=1S/C30H34F2N6O4/c1-18(2)37-12-13-41-27-22(31)14-19(15-24(27)37)26-23(32)17-33-28(35-26)34-20-6-11-38(25(39)16-20)21-7-9-36(10-8-21)29(40)42-30(3,4)5/h6-7,11,14-18H,8-10,12-13H2,1-5H3,(H,33,34,35)
InChIKeyBKEWSXVFUUZLJC-UHFFFAOYSA-N
MW580.64 g/mol
LogP5.42
Rot. Bonds5

About tert-butyl 4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-2-oxo-1-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-2-oxo-1-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 139390125) has the molecular formula C30H34F2N6O4 and a molecular weight of 580.64 g/mol. Its IUPAC name is tert-butyl 4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-2-oxo-1-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-2-oxo-1-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID139390125
Molecular FormulaC30H34F2N6O4
Molecular Weight580.64 g/mol
Exact Mass580.26
IUPAC Nametert-butyl 4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-2-oxo-1-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccn(C5=CCN(C(=O)OC(C)(C)C)CC5)c(=O)c4)ncc3F)cc21
InChIInChI=1S/C30H34F2N6O4/c1-18(2)37-12-13-41-27-22(31)14-19(15-24(27)37)26-23(32)17-33-28(35-26)34-20-6-11-38(25(39)16-20)21-7-9-36(10-8-21)29(40)42-30(3,4)5/h6-7,11,14-18H,8-10,12-13H2,1-5H3,(H,33,34,35)
InChIKeyBKEWSXVFUUZLJC-UHFFFAOYSA-N
XLogP5.42
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.64
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-2-oxo-1-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-2-oxo-1-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-2-oxo-1-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 139390125) is tert-butyl 4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-2-oxo-1-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-2-oxo-1-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-2-oxo-1-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccn(C5=CCN(C(=O)OC(C)(C)C)CC5)c(=O)c4)ncc3F)cc21.
What is the InChIKey of tert-butyl 4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-2-oxo-1-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is BKEWSXVFUUZLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N6O4/c1-18(2)37-12-13-41-27-22(31)14-19(15-24(27)37)26-23(32)17-33-28(35-26)34-20-6-11-38(25(39)16-20)21-7-9-36(10-8-21)29(40)42-30(3,4)5/h6-7,11,14-18H,8-10,12-13H2,1-5H3,(H,33,34,35).
What are the key properties of tert-butyl 4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-2-oxo-1-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-2-oxo-1-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 580.64 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-2-oxo-1-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 139390125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).