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Tert-butyl 2-[[5-fluoro-4-(7-fluoro-2-oxo-3-propan-2-yl-1,3-benzoxazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate

C27H28F2N6O4 — CID 135202538

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl 2-[[5-fluoro-4-(7-fluoro-2-oxo-3-propan-2-yl-1,3-benzoxazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
SMILESCC(C)n1c(=O)oc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)OC(C)(C)C)C5)ncc3F)cc21
InChIInChI=1S/C27H28F2N6O4/c1-14(2)35-20-11-16(10-17(28)23(20)38-26(35)37)22-18(29)12-30-24(33-22)32-21-7-6-15-13-34(9-8-19(15)31-21)25(36)39-27(3,4)5/h6-7,10-12,14H,8-9,13H2,1-5H3,(H,30,31,32,33)
InChIKeyLHIFQUDVPRZFCB-UHFFFAOYSA-N
MW538.56 g/mol
LogP5.34
Rot. Bonds4

About Tert-butyl 2-[[5-fluoro-4-(7-fluoro-2-oxo-3-propan-2-yl-1,3-benzoxazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate

Tert-butyl 2-[[5-fluoro-4-(7-fluoro-2-oxo-3-propan-2-yl-1,3-benzoxazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate (PubChem CID 135202538) has the molecular formula C27H28F2N6O4 and a molecular weight of 538.56 g/mol. Its IUPAC name is tert-butyl 2-[[5-fluoro-4-(7-fluoro-2-oxo-3-propan-2-yl-1,3-benzoxazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate.

Molecular Properties

Compound NameTert-butyl 2-[[5-fluoro-4-(7-fluoro-2-oxo-3-propan-2-yl-1,3-benzoxazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
PubChem CID135202538
Molecular FormulaC27H28F2N6O4
Molecular Weight538.56 g/mol
Exact Mass538.21
IUPAC Nametert-butyl 2-[[5-fluoro-4-(7-fluoro-2-oxo-3-propan-2-yl-1,3-benzoxazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
SMILESCC(C)n1c(=O)oc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)OC(C)(C)C)C5)ncc3F)cc21
InChIInChI=1S/C27H28F2N6O4/c1-14(2)35-20-11-16(10-17(28)23(20)38-26(35)37)22-18(29)12-30-24(33-22)32-21-7-6-15-13-34(9-8-19(15)31-21)25(36)39-27(3,4)5/h6-7,10-12,14H,8-9,13H2,1-5H3,(H,30,31,32,33)
InChIKeyLHIFQUDVPRZFCB-UHFFFAOYSA-N
XLogP5.34
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.56
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze Tert-butyl 2-[[5-fluoro-4-(7-fluoro-2-oxo-3-propan-2-yl-1,3-benzoxazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl 2-[[5-fluoro-4-(7-fluoro-2-oxo-3-propan-2-yl-1,3-benzoxazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
The IUPAC name of Tert-butyl 2-[[5-fluoro-4-(7-fluoro-2-oxo-3-propan-2-yl-1,3-benzoxazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate (CID 135202538) is tert-butyl 2-[[5-fluoro-4-(7-fluoro-2-oxo-3-propan-2-yl-1,3-benzoxazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate.
What is the SMILES notation for Tert-butyl 2-[[5-fluoro-4-(7-fluoro-2-oxo-3-propan-2-yl-1,3-benzoxazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
The canonical SMILES for Tert-butyl 2-[[5-fluoro-4-(7-fluoro-2-oxo-3-propan-2-yl-1,3-benzoxazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate is CC(C)n1c(=O)oc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)OC(C)(C)C)C5)ncc3F)cc21.
What is the InChIKey of Tert-butyl 2-[[5-fluoro-4-(7-fluoro-2-oxo-3-propan-2-yl-1,3-benzoxazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
The InChIKey is LHIFQUDVPRZFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6O4/c1-14(2)35-20-11-16(10-17(28)23(20)38-26(35)37)22-18(29)12-30-24(33-22)32-21-7-6-15-13-34(9-8-19(15)31-21)25(36)39-27(3,4)5/h6-7,10-12,14H,8-9,13H2,1-5H3,(H,30,31,32,33).
What are the key properties of Tert-butyl 2-[[5-fluoro-4-(7-fluoro-2-oxo-3-propan-2-yl-1,3-benzoxazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
Tert-butyl 2-[[5-fluoro-4-(7-fluoro-2-oxo-3-propan-2-yl-1,3-benzoxazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate has a molecular weight of 538.56 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 2-[[5-fluoro-4-(7-fluoro-2-oxo-3-propan-2-yl-1,3-benzoxazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate is sourced from PubChem (CID 135202538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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