4-[(1S)-2-[(3R)-4-butanoyl-3-methylpiperazin-1-yl]-1-(5-cyclopropylpyrazin-2-yl)ethoxy]-1-N-(2,5-dimethylpyrimidin-4-yl)-3-N,6-dimethylbenzene-1,3-dicarboxamide

C34H44N8O4 — CID 178150574

IUPAC4-[(1S)-2-[(3R)-4-butanoyl-3-methylpiperazin-1-yl]-1-(5-cyclopropylpyrazin-2-yl)ethoxy]-1-N-(2,5-dimethylpyrimidin-4-yl)-3-N,6-dimethylbenzene-1,3-dicarboxamide
SMILESCCCC(=O)N1CCN(C[C@H](Oc2cc(C)c(C(=O)Nc3nc(C)ncc3C)cc2C(=O)NC)c2cnc(C3CC3)cn2)C[C@H]1C
InChIInChI=1S/C34H44N8O4/c1-7-8-31(43)42-12-11-41(18-22(42)4)19-30(28-17-37-27(16-38-28)24-9-10-24)46-29-13-20(2)25(14-26(29)33(44)35-6)34(45)40-32-21(3)15-36-23(5)39-32/h13-17,22,24,30H,7-12,18-19H2,1-6H3,(H,35,44)(H,36,39,40,45)/t22-,30+/m1/s1
InChIKeyNABBQKSEAYHMSN-RCRUUEGKSA-N
MW628.78 g/mol
LogP4.13
Rot. Bonds11

About 4-[(1S)-2-[(3R)-4-butanoyl-3-methylpiperazin-1-yl]-1-(5-cyclopropylpyrazin-2-yl)ethoxy]-1-N-(2,5-dimethylpyrimidin-4-yl)-3-N,6-dimethylbenzene-1,3-dicarboxamide

4-[(1S)-2-[(3R)-4-butanoyl-3-methylpiperazin-1-yl]-1-(5-cyclopropylpyrazin-2-yl)ethoxy]-1-N-(2,5-dimethylpyrimidin-4-yl)-3-N,6-dimethylbenzene-1,3-dicarboxamide (PubChem CID 178150574) has the molecular formula C34H44N8O4 and a molecular weight of 628.78 g/mol. Its IUPAC name is 4-[(1S)-2-[(3R)-4-butanoyl-3-methylpiperazin-1-yl]-1-(5-cyclopropylpyrazin-2-yl)ethoxy]-1-N-(2,5-dimethylpyrimidin-4-yl)-3-N,6-dimethylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name4-[(1S)-2-[(3R)-4-butanoyl-3-methylpiperazin-1-yl]-1-(5-cyclopropylpyrazin-2-yl)ethoxy]-1-N-(2,5-dimethylpyrimidin-4-yl)-3-N,6-dimethylbenzene-1,3-dicarboxamide
PubChem CID178150574
Molecular FormulaC34H44N8O4
Molecular Weight628.78 g/mol
Exact Mass628.35
IUPAC Name4-[(1S)-2-[(3R)-4-butanoyl-3-methylpiperazin-1-yl]-1-(5-cyclopropylpyrazin-2-yl)ethoxy]-1-N-(2,5-dimethylpyrimidin-4-yl)-3-N,6-dimethylbenzene-1,3-dicarboxamide
SMILESCCCC(=O)N1CCN(C[C@H](Oc2cc(C)c(C(=O)Nc3nc(C)ncc3C)cc2C(=O)NC)c2cnc(C3CC3)cn2)C[C@H]1C
InChIInChI=1S/C34H44N8O4/c1-7-8-31(43)42-12-11-41(18-22(42)4)19-30(28-17-37-27(16-38-28)24-9-10-24)46-29-13-20(2)25(14-26(29)33(44)35-6)34(45)40-32-21(3)15-36-23(5)39-32/h13-17,22,24,30H,7-12,18-19H2,1-6H3,(H,35,44)(H,36,39,40,45)/t22-,30+/m1/s1
InChIKeyNABBQKSEAYHMSN-RCRUUEGKSA-N
XLogP4.13
TPSA142.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.78
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[(1S)-2-[(3R)-4-butanoyl-3-methylpiperazin-1-yl]-1-(5-cyclopropylpyrazin-2-yl)ethoxy]-1-N-(2,5-dimethylpyrimidin-4-yl)-3-N,6-dimethylbenzene-1,3-dicarboxamide with MolForge

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Related Compounds

4-[(1R)-1-(5-ethyl-4-fluoro-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-2-methyl-5-(methylcarbamoyl)benzoic acid
CID 178149745
4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-(2-methoxyethylcarbamoyl)-2-methylbenzoic acid
CID 178149169
1-N,4-dimethyl-6-[2-[(3R)-3-methylpiperazin-1-yl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethoxy]-3-N-(3-methyl-2-pyridinyl)benzene-1,3-dicarboxamide
CID 178149208
4-[1-(5-cyclopropyl-1,3-thiazol-2-yl)-2-(4-prop-2-enoylpiperazin-1-yl)ethoxy]-3-N,6-dimethyl-1-N-(3-methyl-2-pyridinyl)benzene-1,3-dicarboxamide
CID 178150293
4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid
CID 178151501
3-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-2-N-ethyl-5-methyl-6-N-(1-methylpyrazol-3-yl)pyridine-2,6-dicarboxamide
CID 178149904
4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-ethynylpiperazin-1-yl]ethoxy]-3-N-ethyl-1-N-(5-methoxy-3-methyl-2-pyridinyl)-6-methylbenzene-1,3-dicarboxamide
CID 178149300
4-[(1R)-1-(3-cyclopropyl-1-methyl-2H-pyridin-6-yl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-3-N-ethyl-6-methyl-1-N-[4-methyl-6-(trifluoromethyl)pyridazin-3-yl]benzene-1,3-dicarboxamide
CID 178149748
tert-butyl (2R)-4-[(2R)-2-(4-fluoro-5-methyl-2-pyridinyl)-2-(4-methoxycarbonyl-2,5-dimethylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate
CID 178150992
tert-butyl (2R)-4-[(2S)-2-[4-carbamoyl-5-methyl-2-(methylcarbamoyl)phenoxy]-2-(4-chloro-3-fluorophenyl)ethyl]-2-methylpiperazine-1-carboxylate
CID 178149162
4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3,4-dimethyl-4-prop-2-enoylpiperazin-4-ium-1-yl]ethoxy]-2,5-dimethyl-N-(3-methyl-2-pyridinyl)benzamide
CID 178150026
tert-butyl (2R)-4-[2-(5-cyclopropyl-2-pyridinyl)-2-[5-methyl-4-[(3-methyl-2-pyridinyl)carbamoyl]-2-methylsulfonylanilino]ethyl]-2-methylpiperazine-1-carboxylate
CID 178151052

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-2-[(3R)-4-butanoyl-3-methylpiperazin-1-yl]-1-(5-cyclopropylpyrazin-2-yl)ethoxy]-1-N-(2,5-dimethylpyrimidin-4-yl)-3-N,6-dimethylbenzene-1,3-dicarboxamide?
The IUPAC name of 4-[(1S)-2-[(3R)-4-butanoyl-3-methylpiperazin-1-yl]-1-(5-cyclopropylpyrazin-2-yl)ethoxy]-1-N-(2,5-dimethylpyrimidin-4-yl)-3-N,6-dimethylbenzene-1,3-dicarboxamide (CID 178150574) is 4-[(1S)-2-[(3R)-4-butanoyl-3-methylpiperazin-1-yl]-1-(5-cyclopropylpyrazin-2-yl)ethoxy]-1-N-(2,5-dimethylpyrimidin-4-yl)-3-N,6-dimethylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 4-[(1S)-2-[(3R)-4-butanoyl-3-methylpiperazin-1-yl]-1-(5-cyclopropylpyrazin-2-yl)ethoxy]-1-N-(2,5-dimethylpyrimidin-4-yl)-3-N,6-dimethylbenzene-1,3-dicarboxamide?
The canonical SMILES for 4-[(1S)-2-[(3R)-4-butanoyl-3-methylpiperazin-1-yl]-1-(5-cyclopropylpyrazin-2-yl)ethoxy]-1-N-(2,5-dimethylpyrimidin-4-yl)-3-N,6-dimethylbenzene-1,3-dicarboxamide is CCCC(=O)N1CCN(C[C@H](Oc2cc(C)c(C(=O)Nc3nc(C)ncc3C)cc2C(=O)NC)c2cnc(C3CC3)cn2)C[C@H]1C.
What is the InChIKey of 4-[(1S)-2-[(3R)-4-butanoyl-3-methylpiperazin-1-yl]-1-(5-cyclopropylpyrazin-2-yl)ethoxy]-1-N-(2,5-dimethylpyrimidin-4-yl)-3-N,6-dimethylbenzene-1,3-dicarboxamide?
The InChIKey is NABBQKSEAYHMSN-RCRUUEGKSA-N. The full InChI is InChI=1S/C34H44N8O4/c1-7-8-31(43)42-12-11-41(18-22(42)4)19-30(28-17-37-27(16-38-28)24-9-10-24)46-29-13-20(2)25(14-26(29)33(44)35-6)34(45)40-32-21(3)15-36-23(5)39-32/h13-17,22,24,30H,7-12,18-19H2,1-6H3,(H,35,44)(H,36,39,40,45)/t22-,30+/m1/s1.
What are the key properties of 4-[(1S)-2-[(3R)-4-butanoyl-3-methylpiperazin-1-yl]-1-(5-cyclopropylpyrazin-2-yl)ethoxy]-1-N-(2,5-dimethylpyrimidin-4-yl)-3-N,6-dimethylbenzene-1,3-dicarboxamide?
4-[(1S)-2-[(3R)-4-butanoyl-3-methylpiperazin-1-yl]-1-(5-cyclopropylpyrazin-2-yl)ethoxy]-1-N-(2,5-dimethylpyrimidin-4-yl)-3-N,6-dimethylbenzene-1,3-dicarboxamide has a molecular weight of 628.78 g/mol, XLogP of 4.13, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-2-[(3R)-4-butanoyl-3-methylpiperazin-1-yl]-1-(5-cyclopropylpyrazin-2-yl)ethoxy]-1-N-(2,5-dimethylpyrimidin-4-yl)-3-N,6-dimethylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 178150574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).