1-[3-[4-(2-aminopyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methoxyphenyl)urea

C25H24FN7O3S — CID 90326667

IUPAC1-[3-[4-(2-aminopyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2cccc(-c3sc(N4CCOCC4)nc3-c3ccnc(N)n3)c2F)cc1
InChIInChI=1S/C25H24FN7O3S/c1-35-16-7-5-15(6-8-16)29-24(34)31-18-4-2-3-17(20(18)26)22-21(19-9-10-28-23(27)30-19)32-25(37-22)33-11-13-36-14-12-33/h2-10H,11-14H2,1H3,(H2,27,28,30)(H2,29,31,34)
InChIKeyQSZMEFQVFDROLW-UHFFFAOYSA-N
MW521.58 g/mol
LogP4.48
Rot. Bonds6

About 1-[3-[4-(2-aminopyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methoxyphenyl)urea

1-[3-[4-(2-aminopyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methoxyphenyl)urea (PubChem CID 90326667) has the molecular formula C25H24FN7O3S and a molecular weight of 521.58 g/mol. Its IUPAC name is 1-[3-[4-(2-aminopyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[3-[4-(2-aminopyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methoxyphenyl)urea
PubChem CID90326667
Molecular FormulaC25H24FN7O3S
Molecular Weight521.58 g/mol
Exact Mass521.16
IUPAC Name1-[3-[4-(2-aminopyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2cccc(-c3sc(N4CCOCC4)nc3-c3ccnc(N)n3)c2F)cc1
InChIInChI=1S/C25H24FN7O3S/c1-35-16-7-5-15(6-8-16)29-24(34)31-18-4-2-3-17(20(18)26)22-21(19-9-10-28-23(27)30-19)32-25(37-22)33-11-13-36-14-12-33/h2-10H,11-14H2,1H3,(H2,27,28,30)(H2,29,31,34)
InChIKeyQSZMEFQVFDROLW-UHFFFAOYSA-N
XLogP4.48
TPSA127.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.58
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-aminopyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[3-[4-(2-aminopyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methoxyphenyl)urea (CID 90326667) is 1-[3-[4-(2-aminopyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[3-[4-(2-aminopyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[3-[4-(2-aminopyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)Nc2cccc(-c3sc(N4CCOCC4)nc3-c3ccnc(N)n3)c2F)cc1.
What is the InChIKey of 1-[3-[4-(2-aminopyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methoxyphenyl)urea?
The InChIKey is QSZMEFQVFDROLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7O3S/c1-35-16-7-5-15(6-8-16)29-24(34)31-18-4-2-3-17(20(18)26)22-21(19-9-10-28-23(27)30-19)32-25(37-22)33-11-13-36-14-12-33/h2-10H,11-14H2,1H3,(H2,27,28,30)(H2,29,31,34).
What are the key properties of 1-[3-[4-(2-aminopyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methoxyphenyl)urea?
1-[3-[4-(2-aminopyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methoxyphenyl)urea has a molecular weight of 521.58 g/mol, XLogP of 4.48, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-aminopyrimidin-4-yl)-2-morpholin-4-yl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 90326667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).