1-[7-(4-chloro-2-methylanilino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea

C29H30ClN7O5S — CID 90312416

IUPAC1-[7-(4-chloro-2-methylanilino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea
SMILESCCNC(=O)NS(=O)(=O)c1cnn2c(Nc3ccc(Cl)cc3C)c(C(=O)N3CCC4(CC3)OCc3ccccc34)cnc12
InChIInChI=1S/C29H30ClN7O5S/c1-3-31-28(39)35-43(40,41)24-16-33-37-25(34-23-9-8-20(30)14-18(23)2)21(15-32-26(24)37)27(38)36-12-10-29(11-13-36)22-7-5-4-6-19(22)17-42-29/h4-9,14-16,34H,3,10-13,17H2,1-2H3,(H2,31,35,39)
InChIKeyIECLYUKXGMLLOE-UHFFFAOYSA-N
MW624.12 g/mol
LogP4.10
Rot. Bonds6

About 1-[7-(4-chloro-2-methylanilino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea

1-[7-(4-chloro-2-methylanilino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea (PubChem CID 90312416) has the molecular formula C29H30ClN7O5S and a molecular weight of 624.12 g/mol. Its IUPAC name is 1-[7-(4-chloro-2-methylanilino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea.

Molecular Properties

Compound Name1-[7-(4-chloro-2-methylanilino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea
PubChem CID90312416
Molecular FormulaC29H30ClN7O5S
Molecular Weight624.12 g/mol
Exact Mass623.17
IUPAC Name1-[7-(4-chloro-2-methylanilino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea
SMILESCCNC(=O)NS(=O)(=O)c1cnn2c(Nc3ccc(Cl)cc3C)c(C(=O)N3CCC4(CC3)OCc3ccccc34)cnc12
InChIInChI=1S/C29H30ClN7O5S/c1-3-31-28(39)35-43(40,41)24-16-33-37-25(34-23-9-8-20(30)14-18(23)2)21(15-32-26(24)37)27(38)36-12-10-29(11-13-36)22-7-5-4-6-19(22)17-42-29/h4-9,14-16,34H,3,10-13,17H2,1-2H3,(H2,31,35,39)
InChIKeyIECLYUKXGMLLOE-UHFFFAOYSA-N
XLogP4.10
TPSA147.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.12
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(4-chloro-2-methylanilino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea?
The IUPAC name of 1-[7-(4-chloro-2-methylanilino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea (CID 90312416) is 1-[7-(4-chloro-2-methylanilino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea.
What is the SMILES notation for 1-[7-(4-chloro-2-methylanilino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea?
The canonical SMILES for 1-[7-(4-chloro-2-methylanilino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea is CCNC(=O)NS(=O)(=O)c1cnn2c(Nc3ccc(Cl)cc3C)c(C(=O)N3CCC4(CC3)OCc3ccccc34)cnc12.
What is the InChIKey of 1-[7-(4-chloro-2-methylanilino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea?
The InChIKey is IECLYUKXGMLLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN7O5S/c1-3-31-28(39)35-43(40,41)24-16-33-37-25(34-23-9-8-20(30)14-18(23)2)21(15-32-26(24)37)27(38)36-12-10-29(11-13-36)22-7-5-4-6-19(22)17-42-29/h4-9,14-16,34H,3,10-13,17H2,1-2H3,(H2,31,35,39).
What are the key properties of 1-[7-(4-chloro-2-methylanilino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea?
1-[7-(4-chloro-2-methylanilino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea has a molecular weight of 624.12 g/mol, XLogP of 4.10, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(4-chloro-2-methylanilino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea is sourced from PubChem (CID 90312416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).