2-[[2-[5-cyano-2-methyl-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-methyl-N-(4-methylsulfonylpiperazin-1-yl)acetamide;dihydrochloride

C23H39Cl2N7O4S — CID 66881120

IUPAC2-[[2-[5-cyano-2-methyl-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-methyl-N-(4-methylsulfonylpiperazin-1-yl)acetamide;dihydrochloride
SMILESCc1ccc(C#N)cc1N(CCNC(C)C)C(=O)CNCC(=O)N(C)N1CCN(S(C)(=O)=O)CC1.Cl.Cl
InChIInChI=1S/C23H37N7O4S.2ClH/c1-18(2)26-8-9-30(21-14-20(15-24)7-6-19(21)3)23(32)17-25-16-22(31)27(4)28-10-12-29(13-11-28)35(5,33)34;;/h6-7,14,18,25-26H,8-13,16-17H2,1-5H3;2*1H
InChIKeyXLGDPUUOQAEUBE-UHFFFAOYSA-N
MW580.58 g/mol
LogP0.58
Rot. Bonds11

About 2-[[2-[5-cyano-2-methyl-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-methyl-N-(4-methylsulfonylpiperazin-1-yl)acetamide;dihydrochloride

2-[[2-[5-cyano-2-methyl-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-methyl-N-(4-methylsulfonylpiperazin-1-yl)acetamide;dihydrochloride (PubChem CID 66881120) has the molecular formula C23H39Cl2N7O4S and a molecular weight of 580.58 g/mol. Its IUPAC name is 2-[[2-[5-cyano-2-methyl-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-methyl-N-(4-methylsulfonylpiperazin-1-yl)acetamide;dihydrochloride.

Molecular Properties

Compound Name2-[[2-[5-cyano-2-methyl-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-methyl-N-(4-methylsulfonylpiperazin-1-yl)acetamide;dihydrochloride
PubChem CID66881120
Molecular FormulaC23H39Cl2N7O4S
Molecular Weight580.58 g/mol
Exact Mass579.22
IUPAC Name2-[[2-[5-cyano-2-methyl-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-methyl-N-(4-methylsulfonylpiperazin-1-yl)acetamide;dihydrochloride
SMILESCc1ccc(C#N)cc1N(CCNC(C)C)C(=O)CNCC(=O)N(C)N1CCN(S(C)(=O)=O)CC1.Cl.Cl
InChIInChI=1S/C23H37N7O4S.2ClH/c1-18(2)26-8-9-30(21-14-20(15-24)7-6-19(21)3)23(32)17-25-16-22(31)27(4)28-10-12-29(13-11-28)35(5,33)34;;/h6-7,14,18,25-26H,8-13,16-17H2,1-5H3;2*1H
InChIKeyXLGDPUUOQAEUBE-UHFFFAOYSA-N
XLogP0.58
TPSA129.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.58
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-cyano-2-methyl-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-methyl-N-(4-methylsulfonylpiperazin-1-yl)acetamide;dihydrochloride?
The IUPAC name of 2-[[2-[5-cyano-2-methyl-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-methyl-N-(4-methylsulfonylpiperazin-1-yl)acetamide;dihydrochloride (CID 66881120) is 2-[[2-[5-cyano-2-methyl-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-methyl-N-(4-methylsulfonylpiperazin-1-yl)acetamide;dihydrochloride.
What is the SMILES notation for 2-[[2-[5-cyano-2-methyl-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-methyl-N-(4-methylsulfonylpiperazin-1-yl)acetamide;dihydrochloride?
The canonical SMILES for 2-[[2-[5-cyano-2-methyl-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-methyl-N-(4-methylsulfonylpiperazin-1-yl)acetamide;dihydrochloride is Cc1ccc(C#N)cc1N(CCNC(C)C)C(=O)CNCC(=O)N(C)N1CCN(S(C)(=O)=O)CC1.Cl.Cl.
What is the InChIKey of 2-[[2-[5-cyano-2-methyl-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-methyl-N-(4-methylsulfonylpiperazin-1-yl)acetamide;dihydrochloride?
The InChIKey is XLGDPUUOQAEUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N7O4S.2ClH/c1-18(2)26-8-9-30(21-14-20(15-24)7-6-19(21)3)23(32)17-25-16-22(31)27(4)28-10-12-29(13-11-28)35(5,33)34;;/h6-7,14,18,25-26H,8-13,16-17H2,1-5H3;2*1H.
What are the key properties of 2-[[2-[5-cyano-2-methyl-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-methyl-N-(4-methylsulfonylpiperazin-1-yl)acetamide;dihydrochloride?
2-[[2-[5-cyano-2-methyl-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-methyl-N-(4-methylsulfonylpiperazin-1-yl)acetamide;dihydrochloride has a molecular weight of 580.58 g/mol, XLogP of 0.58, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[5-cyano-2-methyl-N-[2-(propan-2-ylamino)ethyl]anilino]-2-oxoethyl]amino]-N-methyl-N-(4-methylsulfonylpiperazin-1-yl)acetamide;dihydrochloride is sourced from PubChem (CID 66881120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).