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

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 Name: 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
• Molecular Formula: C27H28F2N6O4
• Molecular Weight: 538.56 g/mol
• Exact Mass: 538.21
• IUPAC Name: 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
• SMILES: CC(C)n1c(=O)oc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)OC(C)(C)C)C5)ncc3F)cc21
• InChI: 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)
• InChIKey: LHIFQUDVPRZFCB-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 115.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.56
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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).