N-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide

C30H40FN7O3 — CID 77445251

IUPACN-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1CCCC1CN(CCc1ccc(F)cc1)C(=O)c1cn2cccnc2n1)C(C)(C)C
InChIInChI=1S/C30H40FN7O3/c1-20(32-5)26(39)35-25(30(2,3)4)28(41)38-16-6-8-23(38)18-36(17-13-21-9-11-22(31)12-10-21)27(40)24-19-37-15-7-14-33-29(37)34-24/h7,9-12,14-15,19-20,23,25,32H,6,8,13,16-18H2,1-5H3,(H,35,39)
InChIKeyHWFGTCIBSHAQOY-UHFFFAOYSA-N
MW565.69 g/mol
LogP2.68
Rot. Bonds10

About N-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide

N-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide (PubChem CID 77445251) has the molecular formula C30H40FN7O3 and a molecular weight of 565.69 g/mol. Its IUPAC name is N-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide
PubChem CID77445251
Molecular FormulaC30H40FN7O3
Molecular Weight565.69 g/mol
Exact Mass565.32
IUPAC NameN-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1CCCC1CN(CCc1ccc(F)cc1)C(=O)c1cn2cccnc2n1)C(C)(C)C
InChIInChI=1S/C30H40FN7O3/c1-20(32-5)26(39)35-25(30(2,3)4)28(41)38-16-6-8-23(38)18-36(17-13-21-9-11-22(31)12-10-21)27(40)24-19-37-15-7-14-33-29(37)34-24/h7,9-12,14-15,19-20,23,25,32H,6,8,13,16-18H2,1-5H3,(H,35,39)
InChIKeyHWFGTCIBSHAQOY-UHFFFAOYSA-N
XLogP2.68
TPSA111.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.69
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide (CID 77445251) is N-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide is CNC(C)C(=O)NC(C(=O)N1CCCC1CN(CCc1ccc(F)cc1)C(=O)c1cn2cccnc2n1)C(C)(C)C.
What is the InChIKey of N-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide?
The InChIKey is HWFGTCIBSHAQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40FN7O3/c1-20(32-5)26(39)35-25(30(2,3)4)28(41)38-16-6-8-23(38)18-36(17-13-21-9-11-22(31)12-10-21)27(40)24-19-37-15-7-14-33-29(37)34-24/h7,9-12,14-15,19-20,23,25,32H,6,8,13,16-18H2,1-5H3,(H,35,39).
What are the key properties of N-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide?
N-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide has a molecular weight of 565.69 g/mol, XLogP of 2.68, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 77445251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).