1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-5-fluorophenyl]-3-(2,5-difluorophenyl)urea

C24H21F3N6OS — CID 118319327

IUPAC1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-5-fluorophenyl]-3-(2,5-difluorophenyl)urea
SMILESCC(C)(C)c1nc(-c2ccnc(N)n2)c(-c2cc(F)cc(NC(=O)Nc3cc(F)ccc3F)c2)s1
InChIInChI=1S/C24H21F3N6OS/c1-24(2,3)21-33-19(17-6-7-29-22(28)31-17)20(35-21)12-8-14(26)10-15(9-12)30-23(34)32-18-11-13(25)4-5-16(18)27/h4-11H,1-3H3,(H2,28,29,31)(H2,30,32,34)
InChIKeySZJOSTMKWRBXHW-UHFFFAOYSA-N
MW498.53 g/mol
LogP6.21
Rot. Bonds4

About 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-5-fluorophenyl]-3-(2,5-difluorophenyl)urea

1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-5-fluorophenyl]-3-(2,5-difluorophenyl)urea (PubChem CID 118319327) has the molecular formula C24H21F3N6OS and a molecular weight of 498.53 g/mol. Its IUPAC name is 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-5-fluorophenyl]-3-(2,5-difluorophenyl)urea.

Molecular Properties

Compound Name1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-5-fluorophenyl]-3-(2,5-difluorophenyl)urea
PubChem CID118319327
Molecular FormulaC24H21F3N6OS
Molecular Weight498.53 g/mol
Exact Mass498.14
IUPAC Name1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-5-fluorophenyl]-3-(2,5-difluorophenyl)urea
SMILESCC(C)(C)c1nc(-c2ccnc(N)n2)c(-c2cc(F)cc(NC(=O)Nc3cc(F)ccc3F)c2)s1
InChIInChI=1S/C24H21F3N6OS/c1-24(2,3)21-33-19(17-6-7-29-22(28)31-17)20(35-21)12-8-14(26)10-15(9-12)30-23(34)32-18-11-13(25)4-5-16(18)27/h4-11H,1-3H3,(H2,28,29,31)(H2,30,32,34)
InChIKeySZJOSTMKWRBXHW-UHFFFAOYSA-N
XLogP6.21
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.53
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-5-fluorophenyl]-3-(2,5-difluorophenyl)urea?
The IUPAC name of 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-5-fluorophenyl]-3-(2,5-difluorophenyl)urea (CID 118319327) is 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-5-fluorophenyl]-3-(2,5-difluorophenyl)urea.
What is the SMILES notation for 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-5-fluorophenyl]-3-(2,5-difluorophenyl)urea?
The canonical SMILES for 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-5-fluorophenyl]-3-(2,5-difluorophenyl)urea is CC(C)(C)c1nc(-c2ccnc(N)n2)c(-c2cc(F)cc(NC(=O)Nc3cc(F)ccc3F)c2)s1.
What is the InChIKey of 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-5-fluorophenyl]-3-(2,5-difluorophenyl)urea?
The InChIKey is SZJOSTMKWRBXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6OS/c1-24(2,3)21-33-19(17-6-7-29-22(28)31-17)20(35-21)12-8-14(26)10-15(9-12)30-23(34)32-18-11-13(25)4-5-16(18)27/h4-11H,1-3H3,(H2,28,29,31)(H2,30,32,34).
What are the key properties of 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-5-fluorophenyl]-3-(2,5-difluorophenyl)urea?
1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-5-fluorophenyl]-3-(2,5-difluorophenyl)urea has a molecular weight of 498.53 g/mol, XLogP of 6.21, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-5-fluorophenyl]-3-(2,5-difluorophenyl)urea is sourced from PubChem (CID 118319327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).