1-[4-[2,4-dioxo-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazolin-3-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-[3-fluoro-4-[7-(3-morpholin-4-ylpropylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea

C54H58F2N12O11S4 — CID 91531269

IUPAC1-[4-[2,4-dioxo-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazolin-3-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-[3-fluoro-4-[7-(3-morpholin-4-ylpropylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2ccc(-n3c(=O)[nH]c4cc(NCCCN5CCCC5)ccc4c3=O)c(F)c2)s1.Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(-n3c(=O)[nH]c4cc(NCCCN5CCOCC5)ccc4c3=O)c(F)c2)s1
InChIInChI=1S/C27H29FN6O6S2.C27H29FN6O5S2/c1-17-3-8-24(41-17)42(38,39)32-26(36)30-19-5-7-23(21(28)15-19)34-25(35)20-6-4-18(16-22(20)31-27(34)37)29-9-2-10-33-11-13-40-14-12-33;1-17-5-10-24(40-17)41(38,39)32-26(36)30-19-7-9-23(21(28)15-19)34-25(35)20-8-6-18(16-22(20)31-27(34)37)29-11-4-14-33-12-2-3-13-33/h3-8,15-16,29H,2,9-14H2,1H3,(H,31,37)(H2,30,32,36);5-10,15-16,29H,2-4,11-14H2,1H3,(H,31,37)(H2,30,32,36)
InChIKeyUQEDGPGCPMYTCU-UHFFFAOYSA-N
MW1217.39 g/mol
LogP6.43
Rot. Bonds18

About 1-[4-[2,4-dioxo-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazolin-3-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-[3-fluoro-4-[7-(3-morpholin-4-ylpropylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea

1-[4-[2,4-dioxo-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazolin-3-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-[3-fluoro-4-[7-(3-morpholin-4-ylpropylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea (PubChem CID 91531269) has the molecular formula C54H58F2N12O11S4 and a molecular weight of 1217.39 g/mol. Its IUPAC name is 1-[4-[2,4-dioxo-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazolin-3-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-[3-fluoro-4-[7-(3-morpholin-4-ylpropylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea.

Molecular Properties

Compound Name1-[4-[2,4-dioxo-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazolin-3-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-[3-fluoro-4-[7-(3-morpholin-4-ylpropylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea
PubChem CID91531269
Molecular FormulaC54H58F2N12O11S4
Molecular Weight1217.39 g/mol
Exact Mass1216.32
IUPAC Name1-[4-[2,4-dioxo-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazolin-3-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-[3-fluoro-4-[7-(3-morpholin-4-ylpropylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2ccc(-n3c(=O)[nH]c4cc(NCCCN5CCCC5)ccc4c3=O)c(F)c2)s1.Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(-n3c(=O)[nH]c4cc(NCCCN5CCOCC5)ccc4c3=O)c(F)c2)s1
InChIInChI=1S/C27H29FN6O6S2.C27H29FN6O5S2/c1-17-3-8-24(41-17)42(38,39)32-26(36)30-19-5-7-23(21(28)15-19)34-25(35)20-6-4-18(16-22(20)31-27(34)37)29-9-2-10-33-11-13-40-14-12-33;1-17-5-10-24(40-17)41(38,39)32-26(36)30-19-7-9-23(21(28)15-19)34-25(35)20-8-6-18(16-22(20)31-27(34)37)29-11-4-14-33-12-2-3-13-33/h3-8,15-16,29H,2,9-14H2,1H3,(H,31,37)(H2,30,32,36);5-10,15-16,29H,2-4,11-14H2,1H3,(H,31,37)(H2,30,32,36)
InChIKeyUQEDGPGCPMYTCU-UHFFFAOYSA-N
XLogP6.43
TPSA300.03 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001217.39
LogP ≤ 56.43
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-[2,4-dioxo-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazolin-3-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-[3-fluoro-4-[7-(3-morpholin-4-ylpropylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,4-dioxo-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazolin-3-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-[3-fluoro-4-[7-(3-morpholin-4-ylpropylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea?
The IUPAC name of 1-[4-[2,4-dioxo-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazolin-3-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-[3-fluoro-4-[7-(3-morpholin-4-ylpropylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea (CID 91531269) is 1-[4-[2,4-dioxo-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazolin-3-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-[3-fluoro-4-[7-(3-morpholin-4-ylpropylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea.
What is the SMILES notation for 1-[4-[2,4-dioxo-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazolin-3-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-[3-fluoro-4-[7-(3-morpholin-4-ylpropylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea?
The canonical SMILES for 1-[4-[2,4-dioxo-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazolin-3-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-[3-fluoro-4-[7-(3-morpholin-4-ylpropylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea is Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(-n3c(=O)[nH]c4cc(NCCCN5CCCC5)ccc4c3=O)c(F)c2)s1.Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(-n3c(=O)[nH]c4cc(NCCCN5CCOCC5)ccc4c3=O)c(F)c2)s1.
What is the InChIKey of 1-[4-[2,4-dioxo-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazolin-3-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-[3-fluoro-4-[7-(3-morpholin-4-ylpropylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea?
The InChIKey is UQEDGPGCPMYTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O6S2.C27H29FN6O5S2/c1-17-3-8-24(41-17)42(38,39)32-26(36)30-19-5-7-23(21(28)15-19)34-25(35)20-6-4-18(16-22(20)31-27(34)37)29-9-2-10-33-11-13-40-14-12-33;1-17-5-10-24(40-17)41(38,39)32-26(36)30-19-7-9-23(21(28)15-19)34-25(35)20-8-6-18(16-22(20)31-27(34)37)29-11-4-14-33-12-2-3-13-33/h3-8,15-16,29H,2,9-14H2,1H3,(H,31,37)(H2,30,32,36);5-10,15-16,29H,2-4,11-14H2,1H3,(H,31,37)(H2,30,32,36).
What are the key properties of 1-[4-[2,4-dioxo-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazolin-3-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-[3-fluoro-4-[7-(3-morpholin-4-ylpropylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea?
1-[4-[2,4-dioxo-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazolin-3-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-[3-fluoro-4-[7-(3-morpholin-4-ylpropylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea has a molecular weight of 1217.39 g/mol, XLogP of 6.43, 18 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2,4-dioxo-7-(3-pyrrolidin-1-ylpropylamino)-1H-quinazolin-3-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea;1-[3-fluoro-4-[7-(3-morpholin-4-ylpropylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea is sourced from PubChem (CID 91531269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).