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

C27H25ClFN5O3 — CID 71585017

IUPAC1-[4-chloro-5-[1-ethyl-2-oxo-7-(oxolan-3-ylamino)-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea
SMILESCCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2Cl)cc2cnc(NC3CCOC3)cc21
InChIInChI=1S/C27H25ClFN5O3/c1-2-34-24-13-25(31-18-8-9-37-15-18)30-14-16(24)10-20(26(34)35)19-11-23(22(29)12-21(19)28)33-27(36)32-17-6-4-3-5-7-17/h3-7,10-14,18H,2,8-9,15H2,1H3,(H,30,31)(H2,32,33,36)
InChIKeySGVWDNJAHZLOSE-UHFFFAOYSA-N
MW521.98 g/mol
LogP5.72
Rot. Bonds6

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

1-[4-chloro-5-[1-ethyl-2-oxo-7-(oxolan-3-ylamino)-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea (PubChem CID 71585017) has the molecular formula C27H25ClFN5O3 and a molecular weight of 521.98 g/mol. Its IUPAC name is 1-[4-chloro-5-[1-ethyl-2-oxo-7-(oxolan-3-ylamino)-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-chloro-5-[1-ethyl-2-oxo-7-(oxolan-3-ylamino)-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea
PubChem CID71585017
Molecular FormulaC27H25ClFN5O3
Molecular Weight521.98 g/mol
Exact Mass521.16
IUPAC Name1-[4-chloro-5-[1-ethyl-2-oxo-7-(oxolan-3-ylamino)-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea
SMILESCCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2Cl)cc2cnc(NC3CCOC3)cc21
InChIInChI=1S/C27H25ClFN5O3/c1-2-34-24-13-25(31-18-8-9-37-15-18)30-14-16(24)10-20(26(34)35)19-11-23(22(29)12-21(19)28)33-27(36)32-17-6-4-3-5-7-17/h3-7,10-14,18H,2,8-9,15H2,1H3,(H,30,31)(H2,32,33,36)
InChIKeySGVWDNJAHZLOSE-UHFFFAOYSA-N
XLogP5.72
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.98
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-5-[1-ethyl-2-oxo-7-(oxolan-3-ylamino)-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea?
The IUPAC name of 1-[4-chloro-5-[1-ethyl-2-oxo-7-(oxolan-3-ylamino)-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea (CID 71585017) is 1-[4-chloro-5-[1-ethyl-2-oxo-7-(oxolan-3-ylamino)-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-chloro-5-[1-ethyl-2-oxo-7-(oxolan-3-ylamino)-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea?
The canonical SMILES for 1-[4-chloro-5-[1-ethyl-2-oxo-7-(oxolan-3-ylamino)-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea is CCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2Cl)cc2cnc(NC3CCOC3)cc21.
What is the InChIKey of 1-[4-chloro-5-[1-ethyl-2-oxo-7-(oxolan-3-ylamino)-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea?
The InChIKey is SGVWDNJAHZLOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN5O3/c1-2-34-24-13-25(31-18-8-9-37-15-18)30-14-16(24)10-20(26(34)35)19-11-23(22(29)12-21(19)28)33-27(36)32-17-6-4-3-5-7-17/h3-7,10-14,18H,2,8-9,15H2,1H3,(H,30,31)(H2,32,33,36).
What are the key properties of 1-[4-chloro-5-[1-ethyl-2-oxo-7-(oxolan-3-ylamino)-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea?
1-[4-chloro-5-[1-ethyl-2-oxo-7-(oxolan-3-ylamino)-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea has a molecular weight of 521.98 g/mol, XLogP of 5.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-5-[1-ethyl-2-oxo-7-(oxolan-3-ylamino)-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-phenylurea is sourced from PubChem (CID 71585017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).