(2R)-N-[6,7-dimethoxy-2-(4-propanoylpiperazin-1-yl)quinazolin-4-yl]-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carboxamide

C28H38N6O5S — CID 57109452

IUPAC(2R)-N-[6,7-dimethoxy-2-(4-propanoylpiperazin-1-yl)quinazolin-4-yl]-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carboxamide
SMILESCCC(=O)N1CCN(c2nc(NC(=O)[C@H]3CCCN3C(=S)C(C)CC(C)=O)c3cc(OC)c(OC)cc3n2)CC1
InChIInChI=1S/C28H38N6O5S/c1-6-24(36)32-10-12-33(13-11-32)28-29-20-16-23(39-5)22(38-4)15-19(20)25(31-28)30-26(37)21-8-7-9-34(21)27(40)17(2)14-18(3)35/h15-17,21H,6-14H2,1-5H3,(H,29,30,31,37)/t17?,21-/m1/s1
InChIKeyANZMNOWIRVJCJJ-FBLFFUNLSA-N
MW570.72 g/mol
LogP3.05
Rot. Bonds9

About (2R)-N-[6,7-dimethoxy-2-(4-propanoylpiperazin-1-yl)quinazolin-4-yl]-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carboxamide

(2R)-N-[6,7-dimethoxy-2-(4-propanoylpiperazin-1-yl)quinazolin-4-yl]-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carboxamide (PubChem CID 57109452) has the molecular formula C28H38N6O5S and a molecular weight of 570.72 g/mol. Its IUPAC name is (2R)-N-[6,7-dimethoxy-2-(4-propanoylpiperazin-1-yl)quinazolin-4-yl]-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[6,7-dimethoxy-2-(4-propanoylpiperazin-1-yl)quinazolin-4-yl]-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carboxamide
PubChem CID57109452
Molecular FormulaC28H38N6O5S
Molecular Weight570.72 g/mol
Exact Mass570.26
IUPAC Name(2R)-N-[6,7-dimethoxy-2-(4-propanoylpiperazin-1-yl)quinazolin-4-yl]-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carboxamide
SMILESCCC(=O)N1CCN(c2nc(NC(=O)[C@H]3CCCN3C(=S)C(C)CC(C)=O)c3cc(OC)c(OC)cc3n2)CC1
InChIInChI=1S/C28H38N6O5S/c1-6-24(36)32-10-12-33(13-11-32)28-29-20-16-23(39-5)22(38-4)15-19(20)25(31-28)30-26(37)21-8-7-9-34(21)27(40)17(2)14-18(3)35/h15-17,21H,6-14H2,1-5H3,(H,29,30,31,37)/t17?,21-/m1/s1
InChIKeyANZMNOWIRVJCJJ-FBLFFUNLSA-N
XLogP3.05
TPSA117.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.72
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[6,7-dimethoxy-2-(4-propanoylpiperazin-1-yl)quinazolin-4-yl]-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[6,7-dimethoxy-2-(4-propanoylpiperazin-1-yl)quinazolin-4-yl]-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carboxamide (CID 57109452) is (2R)-N-[6,7-dimethoxy-2-(4-propanoylpiperazin-1-yl)quinazolin-4-yl]-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[6,7-dimethoxy-2-(4-propanoylpiperazin-1-yl)quinazolin-4-yl]-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[6,7-dimethoxy-2-(4-propanoylpiperazin-1-yl)quinazolin-4-yl]-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carboxamide is CCC(=O)N1CCN(c2nc(NC(=O)[C@H]3CCCN3C(=S)C(C)CC(C)=O)c3cc(OC)c(OC)cc3n2)CC1.
What is the InChIKey of (2R)-N-[6,7-dimethoxy-2-(4-propanoylpiperazin-1-yl)quinazolin-4-yl]-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carboxamide?
The InChIKey is ANZMNOWIRVJCJJ-FBLFFUNLSA-N. The full InChI is InChI=1S/C28H38N6O5S/c1-6-24(36)32-10-12-33(13-11-32)28-29-20-16-23(39-5)22(38-4)15-19(20)25(31-28)30-26(37)21-8-7-9-34(21)27(40)17(2)14-18(3)35/h15-17,21H,6-14H2,1-5H3,(H,29,30,31,37)/t17?,21-/m1/s1.
What are the key properties of (2R)-N-[6,7-dimethoxy-2-(4-propanoylpiperazin-1-yl)quinazolin-4-yl]-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carboxamide?
(2R)-N-[6,7-dimethoxy-2-(4-propanoylpiperazin-1-yl)quinazolin-4-yl]-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carboxamide has a molecular weight of 570.72 g/mol, XLogP of 3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[6,7-dimethoxy-2-(4-propanoylpiperazin-1-yl)quinazolin-4-yl]-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 57109452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).