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

C27H29FN6O4 — CID 135202527

About tert-butyl 2-[[5-fluoro-4-(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-(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 135202527) has the molecular formula C27H29FN6O4 and a molecular weight of 520.57 g/mol. Its IUPAC name is tert-butyl 2-[[5-fluoro-4-(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-(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: 135202527
• Molecular Formula: C27H29FN6O4
• Molecular Weight: 520.57 g/mol
• Exact Mass: 520.22
• IUPAC Name: tert-butyl 2-[[5-fluoro-4-(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)oc2ccc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)OC(C)(C)C)C5)ncc3F)cc21
• InChI: InChI=1S/C27H29FN6O4/c1-15(2)34-20-12-16(6-8-21(20)37-26(34)36)23-18(28)13-29-24(32-23)31-22-9-7-17-14-33(11-10-19(17)30-22)25(35)38-27(3,4)5/h6-9,12-13,15H,10-11,14H2,1-5H3,(H,29,30,31,32)
• InChIKey: VCLCRCFCYBQGDC-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 115.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.57
LogP ≤ 5	5.20
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-(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-(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 135202527) is tert-butyl 2-[[5-fluoro-4-(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-(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-(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)oc2ccc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)OC(C)(C)C)C5)ncc3F)cc21.

What is the InChIKey of tert-butyl 2-[[5-fluoro-4-(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 VCLCRCFCYBQGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O4/c1-15(2)34-20-12-16(6-8-21(20)37-26(34)36)23-18(28)13-29-24(32-23)31-22-9-7-17-14-33(11-10-19(17)30-22)25(35)38-27(3,4)5/h6-9,12-13,15H,10-11,14H2,1-5H3,(H,29,30,31,32).

What are the key properties of tert-butyl 2-[[5-fluoro-4-(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-(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 520.57 g/mol, XLogP of 5.20, 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-(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 135202527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).