1-[7-(2-chloro-5-methylanilino)-6-[6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea

C28H28ClFN8O4S — CID 53377695

IUPAC1-[7-(2-chloro-5-methylanilino)-6-[6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea
SMILESCCNC(=O)NS(=O)(=O)c1cnn2c(Nc3cc(C)ccc3Cl)c(C(=O)N3CC4(C3)CN(c3ccc(F)cc3)C4)cnc12
InChIInChI=1S/C28H28ClFN8O4S/c1-3-31-27(40)35-43(41,42)23-12-33-38-24(34-22-10-17(2)4-9-21(22)29)20(11-32-25(23)38)26(39)37-15-28(16-37)13-36(14-28)19-7-5-18(30)6-8-19/h4-12,34H,3,13-16H2,1-2H3,(H2,31,35,40)
InChIKeyIIOCLGRLBNEJNC-UHFFFAOYSA-N
MW627.10 g/mol
LogP3.54
Rot. Bonds7

About 1-[7-(2-chloro-5-methylanilino)-6-[6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea

1-[7-(2-chloro-5-methylanilino)-6-[6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea (PubChem CID 53377695) has the molecular formula C28H28ClFN8O4S and a molecular weight of 627.10 g/mol. Its IUPAC name is 1-[7-(2-chloro-5-methylanilino)-6-[6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea.

Molecular Properties

Compound Name1-[7-(2-chloro-5-methylanilino)-6-[6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea
PubChem CID53377695
Molecular FormulaC28H28ClFN8O4S
Molecular Weight627.10 g/mol
Exact Mass626.16
IUPAC Name1-[7-(2-chloro-5-methylanilino)-6-[6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea
SMILESCCNC(=O)NS(=O)(=O)c1cnn2c(Nc3cc(C)ccc3Cl)c(C(=O)N3CC4(C3)CN(c3ccc(F)cc3)C4)cnc12
InChIInChI=1S/C28H28ClFN8O4S/c1-3-31-27(40)35-43(41,42)23-12-33-38-24(34-22-10-17(2)4-9-21(22)29)20(11-32-25(23)38)26(39)37-15-28(16-37)13-36(14-28)19-7-5-18(30)6-8-19/h4-12,34H,3,13-16H2,1-2H3,(H2,31,35,40)
InChIKeyIIOCLGRLBNEJNC-UHFFFAOYSA-N
XLogP3.54
TPSA141.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.10
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[7-(2-chloro-5-methylanilino)-6-[6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(2-chloro-5-methylanilino)-6-[6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea?
The IUPAC name of 1-[7-(2-chloro-5-methylanilino)-6-[6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea (CID 53377695) is 1-[7-(2-chloro-5-methylanilino)-6-[6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea.
What is the SMILES notation for 1-[7-(2-chloro-5-methylanilino)-6-[6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea?
The canonical SMILES for 1-[7-(2-chloro-5-methylanilino)-6-[6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea is CCNC(=O)NS(=O)(=O)c1cnn2c(Nc3cc(C)ccc3Cl)c(C(=O)N3CC4(C3)CN(c3ccc(F)cc3)C4)cnc12.
What is the InChIKey of 1-[7-(2-chloro-5-methylanilino)-6-[6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea?
The InChIKey is IIOCLGRLBNEJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN8O4S/c1-3-31-27(40)35-43(41,42)23-12-33-38-24(34-22-10-17(2)4-9-21(22)29)20(11-32-25(23)38)26(39)37-15-28(16-37)13-36(14-28)19-7-5-18(30)6-8-19/h4-12,34H,3,13-16H2,1-2H3,(H2,31,35,40).
What are the key properties of 1-[7-(2-chloro-5-methylanilino)-6-[6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea?
1-[7-(2-chloro-5-methylanilino)-6-[6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea has a molecular weight of 627.10 g/mol, XLogP of 3.54, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2-chloro-5-methylanilino)-6-[6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea is sourced from PubChem (CID 53377695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).