1-(1-tert-butylpyrazol-4-yl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]urea

C26H30FN7O2 — CID 69297436

IUPAC1-(1-tert-butylpyrazol-4-yl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]urea
SMILESCCn1c(=O)c(-c2cc(NC(=O)Nc3cnn(C(C)(C)C)c3)c(F)cc2C)cc2cnc(NC)cc21
InChIInChI=1S/C26H30FN7O2/c1-7-33-22-11-23(28-6)29-12-16(22)9-19(24(33)35)18-10-21(20(27)8-15(18)2)32-25(36)31-17-13-30-34(14-17)26(3,4)5/h8-14H,7H2,1-6H3,(H,28,29)(H2,31,32,36)
InChIKeyTVCBLQDNBUZOBW-UHFFFAOYSA-N
MW491.57 g/mol
LogP5.17
Rot. Bonds5

About 1-(1-tert-butylpyrazol-4-yl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]urea

1-(1-tert-butylpyrazol-4-yl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]urea (PubChem CID 69297436) has the molecular formula C26H30FN7O2 and a molecular weight of 491.57 g/mol. Its IUPAC name is 1-(1-tert-butylpyrazol-4-yl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]urea.

Molecular Properties

Compound Name1-(1-tert-butylpyrazol-4-yl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]urea
PubChem CID69297436
Molecular FormulaC26H30FN7O2
Molecular Weight491.57 g/mol
Exact Mass491.24
IUPAC Name1-(1-tert-butylpyrazol-4-yl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]urea
SMILESCCn1c(=O)c(-c2cc(NC(=O)Nc3cnn(C(C)(C)C)c3)c(F)cc2C)cc2cnc(NC)cc21
InChIInChI=1S/C26H30FN7O2/c1-7-33-22-11-23(28-6)29-12-16(22)9-19(24(33)35)18-10-21(20(27)8-15(18)2)32-25(36)31-17-13-30-34(14-17)26(3,4)5/h8-14H,7H2,1-6H3,(H,28,29)(H2,31,32,36)
InChIKeyTVCBLQDNBUZOBW-UHFFFAOYSA-N
XLogP5.17
TPSA105.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.57
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butylpyrazol-4-yl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]urea?
The IUPAC name of 1-(1-tert-butylpyrazol-4-yl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]urea (CID 69297436) is 1-(1-tert-butylpyrazol-4-yl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]urea.
What is the SMILES notation for 1-(1-tert-butylpyrazol-4-yl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]urea?
The canonical SMILES for 1-(1-tert-butylpyrazol-4-yl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]urea is CCn1c(=O)c(-c2cc(NC(=O)Nc3cnn(C(C)(C)C)c3)c(F)cc2C)cc2cnc(NC)cc21.
What is the InChIKey of 1-(1-tert-butylpyrazol-4-yl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]urea?
The InChIKey is TVCBLQDNBUZOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7O2/c1-7-33-22-11-23(28-6)29-12-16(22)9-19(24(33)35)18-10-21(20(27)8-15(18)2)32-25(36)31-17-13-30-34(14-17)26(3,4)5/h8-14H,7H2,1-6H3,(H,28,29)(H2,31,32,36).
What are the key properties of 1-(1-tert-butylpyrazol-4-yl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]urea?
1-(1-tert-butylpyrazol-4-yl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]urea has a molecular weight of 491.57 g/mol, XLogP of 5.17, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butylpyrazol-4-yl)-3-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]urea is sourced from PubChem (CID 69297436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).