1-[4-chloro-5-[1-ethyl-7-[[(2S)-2-methoxypyran-2-yl]amino]-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea

C29H25ClFN5O4 — CID 142767491

IUPAC1-[4-chloro-5-[1-ethyl-7-[[(2S)-2-methoxypyran-2-yl]amino]-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea
SMILESCCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2Cl)cc2cnc(N[C@]3(OC)C=CC=CO3)cc21
InChIInChI=1S/C29H25ClFN5O4/c1-3-36-25-16-26(35-29(39-2)11-7-8-12-40-29)32-17-18(25)13-21(27(36)37)20-14-24(23(31)15-22(20)30)34-28(38)33-19-9-5-4-6-10-19/h4-17H,3H2,1-2H3,(H,32,35)(H2,33,34,38)/t29-/m0/s1
InChIKeyGRNUXYUCNVLFFE-LJAQVGFWSA-N
MW562.00 g/mol
LogP6.33
Rot. Bonds7

About 1-[4-chloro-5-[1-ethyl-7-[[(2S)-2-methoxypyran-2-yl]amino]-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea

1-[4-chloro-5-[1-ethyl-7-[[(2S)-2-methoxypyran-2-yl]amino]-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea (PubChem CID 142767491) has the molecular formula C29H25ClFN5O4 and a molecular weight of 562.00 g/mol. Its IUPAC name is 1-[4-chloro-5-[1-ethyl-7-[[(2S)-2-methoxypyran-2-yl]amino]-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-chloro-5-[1-ethyl-7-[[(2S)-2-methoxypyran-2-yl]amino]-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea
PubChem CID142767491
Molecular FormulaC29H25ClFN5O4
Molecular Weight562.00 g/mol
Exact Mass561.16
IUPAC Name1-[4-chloro-5-[1-ethyl-7-[[(2S)-2-methoxypyran-2-yl]amino]-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea
SMILESCCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2Cl)cc2cnc(N[C@]3(OC)C=CC=CO3)cc21
InChIInChI=1S/C29H25ClFN5O4/c1-3-36-25-16-26(35-29(39-2)11-7-8-12-40-29)32-17-18(25)13-21(27(36)37)20-14-24(23(31)15-22(20)30)34-28(38)33-19-9-5-4-6-10-19/h4-17H,3H2,1-2H3,(H,32,35)(H2,33,34,38)/t29-/m0/s1
InChIKeyGRNUXYUCNVLFFE-LJAQVGFWSA-N
XLogP6.33
TPSA106.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.00
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[4-chloro-5-[1-ethyl-7-[[(2S)-2-methoxypyran-2-yl]amino]-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea with MolForge

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Related Compounds

1-[4-chloro-5-[1-ethyl-7-(2-methylsulfanylethylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea
CID 86713652
1-[4-chloro-5-[1-ethyl-2-oxo-7-(oxolan-3-ylamino)-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea
CID 71585017
1-[4-chloro-5-[1-ethyl-7-[(4-methoxyphenyl)methyl-methylamino]-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluoro-5-methylphenyl)urea
CID 86713670
1-[4-chloro-5-[1-ethyl-7-[(4-methoxyphenyl)methyl-methylamino]-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]urea
CID 86713676
1-[5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluoro-4-methylphenyl]-3-(3-propan-2-yl-1,2-oxazol-5-yl)urea
CID 68983439
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
3-(2-chlorophenyl)-1-ethyl-7-(methylamino)-1,6-naphthyridin-2-one
CID 141205535
3-[2-chloro-4-fluoro-5-(methylideneamino)phenyl]-1-ethyl-7-(methylamino)-1,6-naphthyridin-2-one
CID 155198193
3-(5-amino-2-chloro-4-fluorophenyl)-1-ethyl-7-(2-methylsulfanylethylamino)-1,6-naphthyridin-2-one
CID 86713653
1-[4-chloro-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluoro-5-methylphenyl)-1-methylurea
CID 118496540
1-[5-(7-amino-1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluoro-4-methylphenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea
CID 69297354
1-[4-chloro-5-[4-ethyl-6-(methylamino)-3-oxo-1,4-dihydro-2,7-naphthyridin-2-yl]-2-fluorophenyl]-3-phenylurea
CID 146469205

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-5-[1-ethyl-7-[[(2S)-2-methoxypyran-2-yl]amino]-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea?
The IUPAC name of 1-[4-chloro-5-[1-ethyl-7-[[(2S)-2-methoxypyran-2-yl]amino]-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea (CID 142767491) is 1-[4-chloro-5-[1-ethyl-7-[[(2S)-2-methoxypyran-2-yl]amino]-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-chloro-5-[1-ethyl-7-[[(2S)-2-methoxypyran-2-yl]amino]-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea?
The canonical SMILES for 1-[4-chloro-5-[1-ethyl-7-[[(2S)-2-methoxypyran-2-yl]amino]-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea is CCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2Cl)cc2cnc(N[C@]3(OC)C=CC=CO3)cc21.
What is the InChIKey of 1-[4-chloro-5-[1-ethyl-7-[[(2S)-2-methoxypyran-2-yl]amino]-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea?
The InChIKey is GRNUXYUCNVLFFE-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H25ClFN5O4/c1-3-36-25-16-26(35-29(39-2)11-7-8-12-40-29)32-17-18(25)13-21(27(36)37)20-14-24(23(31)15-22(20)30)34-28(38)33-19-9-5-4-6-10-19/h4-17H,3H2,1-2H3,(H,32,35)(H2,33,34,38)/t29-/m0/s1.
What are the key properties of 1-[4-chloro-5-[1-ethyl-7-[[(2S)-2-methoxypyran-2-yl]amino]-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea?
1-[4-chloro-5-[1-ethyl-7-[[(2S)-2-methoxypyran-2-yl]amino]-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea has a molecular weight of 562.00 g/mol, XLogP of 6.33, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-5-[1-ethyl-7-[[(2S)-2-methoxypyran-2-yl]amino]-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea is sourced from PubChem (CID 142767491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).