1-[2-(2-amino-5-pyrimidin-2-yl-3-pyridinyl)-1-benzothiophen-5-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

C25H16ClF3N6OS — CID 121268926

IUPAC1-[2-(2-amino-5-pyrimidin-2-yl-3-pyridinyl)-1-benzothiophen-5-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESNc1ncc(-c2ncccn2)cc1-c1cc2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2s1
InChIInChI=1S/C25H16ClF3N6OS/c26-19-4-2-16(11-18(19)25(27,28)29)35-24(36)34-15-3-5-20-13(8-15)10-21(37-20)17-9-14(12-33-22(17)30)23-31-6-1-7-32-23/h1-12H,(H2,30,33)(H2,34,35,36)
InChIKeyNAHXLVLQTLEINO-UHFFFAOYSA-N
MW540.96 g/mol
LogP7.32
Rot. Bonds4

About 1-[2-(2-amino-5-pyrimidin-2-yl-3-pyridinyl)-1-benzothiophen-5-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

1-[2-(2-amino-5-pyrimidin-2-yl-3-pyridinyl)-1-benzothiophen-5-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 121268926) has the molecular formula C25H16ClF3N6OS and a molecular weight of 540.96 g/mol. Its IUPAC name is 1-[2-(2-amino-5-pyrimidin-2-yl-3-pyridinyl)-1-benzothiophen-5-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(2-amino-5-pyrimidin-2-yl-3-pyridinyl)-1-benzothiophen-5-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
PubChem CID121268926
Molecular FormulaC25H16ClF3N6OS
Molecular Weight540.96 g/mol
Exact Mass540.07
IUPAC Name1-[2-(2-amino-5-pyrimidin-2-yl-3-pyridinyl)-1-benzothiophen-5-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESNc1ncc(-c2ncccn2)cc1-c1cc2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2s1
InChIInChI=1S/C25H16ClF3N6OS/c26-19-4-2-16(11-18(19)25(27,28)29)35-24(36)34-15-3-5-20-13(8-15)10-21(37-20)17-9-14(12-33-22(17)30)23-31-6-1-7-32-23/h1-12H,(H2,30,33)(H2,34,35,36)
InChIKeyNAHXLVLQTLEINO-UHFFFAOYSA-N
XLogP7.32
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.96
LogP ≤ 57.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-amino-5-pyrimidin-2-yl-3-pyridinyl)-1-benzothiophen-5-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-(2-amino-5-pyrimidin-2-yl-3-pyridinyl)-1-benzothiophen-5-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 121268926) is 1-[2-(2-amino-5-pyrimidin-2-yl-3-pyridinyl)-1-benzothiophen-5-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(2-amino-5-pyrimidin-2-yl-3-pyridinyl)-1-benzothiophen-5-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-(2-amino-5-pyrimidin-2-yl-3-pyridinyl)-1-benzothiophen-5-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is Nc1ncc(-c2ncccn2)cc1-c1cc2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2s1.
What is the InChIKey of 1-[2-(2-amino-5-pyrimidin-2-yl-3-pyridinyl)-1-benzothiophen-5-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is NAHXLVLQTLEINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF3N6OS/c26-19-4-2-16(11-18(19)25(27,28)29)35-24(36)34-15-3-5-20-13(8-15)10-21(37-20)17-9-14(12-33-22(17)30)23-31-6-1-7-32-23/h1-12H,(H2,30,33)(H2,34,35,36).
What are the key properties of 1-[2-(2-amino-5-pyrimidin-2-yl-3-pyridinyl)-1-benzothiophen-5-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
1-[2-(2-amino-5-pyrimidin-2-yl-3-pyridinyl)-1-benzothiophen-5-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 540.96 g/mol, XLogP of 7.32, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-amino-5-pyrimidin-2-yl-3-pyridinyl)-1-benzothiophen-5-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 121268926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).