1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-fluoro-5-[7-(methylamino)-2-oxo-1-[(3S)-oxolan-3-yl]-1,6-naphthyridin-3-yl]phenyl]urea

C27H29FN6O4 — CID 122177477

IUPAC1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-fluoro-5-[7-(methylamino)-2-oxo-1-[(3S)-oxolan-3-yl]-1,6-naphthyridin-3-yl]phenyl]urea
SMILESCNc1cc2c(cn1)cc(-c1ccc(F)c(NC(=O)Nc3cc(C(C)(C)C)no3)c1)c(=O)n2[C@H]1CCOC1
InChIInChI=1S/C27H29FN6O4/c1-27(2,3)22-12-24(38-33-22)32-26(36)31-20-10-15(5-6-19(20)28)18-9-16-13-30-23(29-4)11-21(16)34(25(18)35)17-7-8-37-14-17/h5-6,9-13,17H,7-8,14H2,1-4H3,(H,29,30)(H2,31,32,36)/t17-/m0/s1
InChIKeyBIYLXMSIYSWZMT-KRWDZBQOSA-N
MW520.57 g/mol
LogP5.14
Rot. Bonds5

About 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-fluoro-5-[7-(methylamino)-2-oxo-1-[(3S)-oxolan-3-yl]-1,6-naphthyridin-3-yl]phenyl]urea

1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-fluoro-5-[7-(methylamino)-2-oxo-1-[(3S)-oxolan-3-yl]-1,6-naphthyridin-3-yl]phenyl]urea (PubChem CID 122177477) has the molecular formula C27H29FN6O4 and a molecular weight of 520.57 g/mol. Its IUPAC name is 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-fluoro-5-[7-(methylamino)-2-oxo-1-[(3S)-oxolan-3-yl]-1,6-naphthyridin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-fluoro-5-[7-(methylamino)-2-oxo-1-[(3S)-oxolan-3-yl]-1,6-naphthyridin-3-yl]phenyl]urea
PubChem CID122177477
Molecular FormulaC27H29FN6O4
Molecular Weight520.57 g/mol
Exact Mass520.22
IUPAC Name1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-fluoro-5-[7-(methylamino)-2-oxo-1-[(3S)-oxolan-3-yl]-1,6-naphthyridin-3-yl]phenyl]urea
SMILESCNc1cc2c(cn1)cc(-c1ccc(F)c(NC(=O)Nc3cc(C(C)(C)C)no3)c1)c(=O)n2[C@H]1CCOC1
InChIInChI=1S/C27H29FN6O4/c1-27(2,3)22-12-24(38-33-22)32-26(36)31-20-10-15(5-6-19(20)28)18-9-16-13-30-23(29-4)11-21(16)34(25(18)35)17-7-8-37-14-17/h5-6,9-13,17H,7-8,14H2,1-4H3,(H,29,30)(H2,31,32,36)/t17-/m0/s1
InChIKeyBIYLXMSIYSWZMT-KRWDZBQOSA-N
XLogP5.14
TPSA123.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.57
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-fluoro-5-[7-(methylamino)-2-oxo-1-[(3S)-oxolan-3-yl]-1,6-naphthyridin-3-yl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-fluoro-5-[7-(methylamino)-2-oxo-1-[(3S)-oxolan-3-yl]-1,6-naphthyridin-3-yl]phenyl]urea?
The IUPAC name of 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-fluoro-5-[7-(methylamino)-2-oxo-1-[(3S)-oxolan-3-yl]-1,6-naphthyridin-3-yl]phenyl]urea (CID 122177477) is 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-fluoro-5-[7-(methylamino)-2-oxo-1-[(3S)-oxolan-3-yl]-1,6-naphthyridin-3-yl]phenyl]urea.
What is the SMILES notation for 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-fluoro-5-[7-(methylamino)-2-oxo-1-[(3S)-oxolan-3-yl]-1,6-naphthyridin-3-yl]phenyl]urea?
The canonical SMILES for 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-fluoro-5-[7-(methylamino)-2-oxo-1-[(3S)-oxolan-3-yl]-1,6-naphthyridin-3-yl]phenyl]urea is CNc1cc2c(cn1)cc(-c1ccc(F)c(NC(=O)Nc3cc(C(C)(C)C)no3)c1)c(=O)n2[C@H]1CCOC1.
What is the InChIKey of 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-fluoro-5-[7-(methylamino)-2-oxo-1-[(3S)-oxolan-3-yl]-1,6-naphthyridin-3-yl]phenyl]urea?
The InChIKey is BIYLXMSIYSWZMT-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H29FN6O4/c1-27(2,3)22-12-24(38-33-22)32-26(36)31-20-10-15(5-6-19(20)28)18-9-16-13-30-23(29-4)11-21(16)34(25(18)35)17-7-8-37-14-17/h5-6,9-13,17H,7-8,14H2,1-4H3,(H,29,30)(H2,31,32,36)/t17-/m0/s1.
What are the key properties of 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-fluoro-5-[7-(methylamino)-2-oxo-1-[(3S)-oxolan-3-yl]-1,6-naphthyridin-3-yl]phenyl]urea?
1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-fluoro-5-[7-(methylamino)-2-oxo-1-[(3S)-oxolan-3-yl]-1,6-naphthyridin-3-yl]phenyl]urea has a molecular weight of 520.57 g/mol, XLogP of 5.14, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-fluoro-5-[7-(methylamino)-2-oxo-1-[(3S)-oxolan-3-yl]-1,6-naphthyridin-3-yl]phenyl]urea is sourced from PubChem (CID 122177477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).