[1-[2-[3-[(3-carbamoyl-5-ethyl-6-methylpyrazin-2-yl)amino]phenyl]ethylcarbamoyl]cyclopropyl]-methylcarbamic acid

C22H28N6O4 — CID 170354724

IUPAC[1-[2-[3-[(3-carbamoyl-5-ethyl-6-methylpyrazin-2-yl)amino]phenyl]ethylcarbamoyl]cyclopropyl]-methylcarbamic acid
SMILESCCc1nc(C(N)=O)c(Nc2cccc(CCNC(=O)C3(N(C)C(=O)O)CC3)c2)nc1C
InChIInChI=1S/C22H28N6O4/c1-4-16-13(2)25-19(17(27-16)18(23)29)26-15-7-5-6-14(12-15)8-11-24-20(30)22(9-10-22)28(3)21(31)32/h5-7,12H,4,8-11H2,1-3H3,(H2,23,29)(H,24,30)(H,25,26)(H,31,32)
InChIKeyXMCYOBKKPDSIRG-UHFFFAOYSA-N
MW440.50 g/mol
LogP1.99
Rot. Bonds9

About [1-[2-[3-[(3-carbamoyl-5-ethyl-6-methylpyrazin-2-yl)amino]phenyl]ethylcarbamoyl]cyclopropyl]-methylcarbamic acid

[1-[2-[3-[(3-carbamoyl-5-ethyl-6-methylpyrazin-2-yl)amino]phenyl]ethylcarbamoyl]cyclopropyl]-methylcarbamic acid (PubChem CID 170354724) has the molecular formula C22H28N6O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is [1-[2-[3-[(3-carbamoyl-5-ethyl-6-methylpyrazin-2-yl)amino]phenyl]ethylcarbamoyl]cyclopropyl]-methylcarbamic acid.

Molecular Properties

Compound Name[1-[2-[3-[(3-carbamoyl-5-ethyl-6-methylpyrazin-2-yl)amino]phenyl]ethylcarbamoyl]cyclopropyl]-methylcarbamic acid
PubChem CID170354724
Molecular FormulaC22H28N6O4
Molecular Weight440.50 g/mol
Exact Mass440.22
IUPAC Name[1-[2-[3-[(3-carbamoyl-5-ethyl-6-methylpyrazin-2-yl)amino]phenyl]ethylcarbamoyl]cyclopropyl]-methylcarbamic acid
SMILESCCc1nc(C(N)=O)c(Nc2cccc(CCNC(=O)C3(N(C)C(=O)O)CC3)c2)nc1C
InChIInChI=1S/C22H28N6O4/c1-4-16-13(2)25-19(17(27-16)18(23)29)26-15-7-5-6-14(12-15)8-11-24-20(30)22(9-10-22)28(3)21(31)32/h5-7,12H,4,8-11H2,1-3H3,(H2,23,29)(H,24,30)(H,25,26)(H,31,32)
InChIKeyXMCYOBKKPDSIRG-UHFFFAOYSA-N
XLogP1.99
TPSA150.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-[2-[3-[(3-carbamoyl-5-ethyl-6-methylpyrazin-2-yl)amino]phenyl]ethylamino]-1-oxopropan-2-yl]-methylcarbamic acid
CID 170354699
3-[3-[2-[[(2S)-2-[[(E)-4-(azetidin-1-yl)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-6-ethyl-5-methylpyrazine-2-carboxamide
CID 167487488
6-ethyl-3-[3-[2-[[(2S)-2-[[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-5-methylpyrazine-2-carboxamide
CID 170307692
3-[3-(2-aminoethyl)anilino]-5-(dimethylamino)-6-ethylpyrazine-2-carboxamide
CID 167486803
6-ethyl-5-[ethyl(methyl)amino]-3-[3-[2-[[2-(methylamino)acetyl]amino]ethyl]anilino]pyrazine-2-carboxamide;dihydrochloride
CID 168970602
6-methyl-5-[methyl(propan-2-yl)amino]-3-[3-[2-(propanoylamino)ethyl]anilino]pyrazine-2-carboxamide
CID 174146969
6-ethyl-3-[3-[3-(methylamino)propyl]anilino]-5-[methyl(propan-2-yl)amino]pyrazine-2-carboxamide
CID 167487102
3-[3-[2-[[2-[but-2-ynoyl(methyl)amino]acetyl]amino]ethyl]anilino]-5-(dimethylamino)-6-ethylpyrazine-2-carboxamide
CID 167487406
3-[3-(2-aminoethyl)anilino]-5-chloro-6-ethylpyrazine-2-carboxamide
CID 167487007
3-[3-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-5,6-diethylpyrazine-2-carboxamide
CID 167487465
5-(dimethylamino)-6-ethyl-3-[3-[2-[2-[methyl(prop-2-enoyl)amino]propanoylamino]ethyl]anilino]pyrazine-2-carboxamide
CID 170307735
6-ethyl-5-[methyl(propan-2-yl)amino]-3-[3-[2-[[(2S)-2-[methyl(prop-2-enoyl)amino]propanoyl]amino]ethyl]anilino]pyrazine-2-carboxamide
CID 167487249

Frequently Asked Questions

What is the IUPAC name of [1-[2-[3-[(3-carbamoyl-5-ethyl-6-methylpyrazin-2-yl)amino]phenyl]ethylcarbamoyl]cyclopropyl]-methylcarbamic acid?
The IUPAC name of [1-[2-[3-[(3-carbamoyl-5-ethyl-6-methylpyrazin-2-yl)amino]phenyl]ethylcarbamoyl]cyclopropyl]-methylcarbamic acid (CID 170354724) is [1-[2-[3-[(3-carbamoyl-5-ethyl-6-methylpyrazin-2-yl)amino]phenyl]ethylcarbamoyl]cyclopropyl]-methylcarbamic acid.
What is the SMILES notation for [1-[2-[3-[(3-carbamoyl-5-ethyl-6-methylpyrazin-2-yl)amino]phenyl]ethylcarbamoyl]cyclopropyl]-methylcarbamic acid?
The canonical SMILES for [1-[2-[3-[(3-carbamoyl-5-ethyl-6-methylpyrazin-2-yl)amino]phenyl]ethylcarbamoyl]cyclopropyl]-methylcarbamic acid is CCc1nc(C(N)=O)c(Nc2cccc(CCNC(=O)C3(N(C)C(=O)O)CC3)c2)nc1C.
What is the InChIKey of [1-[2-[3-[(3-carbamoyl-5-ethyl-6-methylpyrazin-2-yl)amino]phenyl]ethylcarbamoyl]cyclopropyl]-methylcarbamic acid?
The InChIKey is XMCYOBKKPDSIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O4/c1-4-16-13(2)25-19(17(27-16)18(23)29)26-15-7-5-6-14(12-15)8-11-24-20(30)22(9-10-22)28(3)21(31)32/h5-7,12H,4,8-11H2,1-3H3,(H2,23,29)(H,24,30)(H,25,26)(H,31,32).
What are the key properties of [1-[2-[3-[(3-carbamoyl-5-ethyl-6-methylpyrazin-2-yl)amino]phenyl]ethylcarbamoyl]cyclopropyl]-methylcarbamic acid?
[1-[2-[3-[(3-carbamoyl-5-ethyl-6-methylpyrazin-2-yl)amino]phenyl]ethylcarbamoyl]cyclopropyl]-methylcarbamic acid has a molecular weight of 440.50 g/mol, XLogP of 1.99, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[3-[(3-carbamoyl-5-ethyl-6-methylpyrazin-2-yl)amino]phenyl]ethylcarbamoyl]cyclopropyl]-methylcarbamic acid is sourced from PubChem (CID 170354724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).