butanoic acid;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide

C28H38ClN7O4S — CID 156720506

IUPACbutanoic acid;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCCCC(=O)O.CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1
InChIInChI=1S/C24H30ClN7O2S.C4H8O2/c1-30(2)35(33,34)22-7-5-4-6-21(22)28-23-20(25)16-26-24(29-23)27-19-10-8-18(9-11-19)17-32-14-12-31(3)13-15-32;1-2-3-4(5)6/h4-11,16H,12-15,17H2,1-3H3,(H2,26,27,28,29);2-3H2,1H3,(H,5,6)
InChIKeyQSHQSNUJFCCZQS-UHFFFAOYSA-N
MW604.18 g/mol
LogP4.49
Rot. Bonds10

About butanoic acid;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide

butanoic acid;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 156720506) has the molecular formula C28H38ClN7O4S and a molecular weight of 604.18 g/mol. Its IUPAC name is butanoic acid;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Namebutanoic acid;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
PubChem CID156720506
Molecular FormulaC28H38ClN7O4S
Molecular Weight604.18 g/mol
Exact Mass603.24
IUPAC Namebutanoic acid;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCCCC(=O)O.CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1
InChIInChI=1S/C24H30ClN7O2S.C4H8O2/c1-30(2)35(33,34)22-7-5-4-6-21(22)28-23-20(25)16-26-24(29-23)27-19-10-8-18(9-11-19)17-32-14-12-31(3)13-15-32;1-2-3-4(5)6/h4-11,16H,12-15,17H2,1-3H3,(H2,26,27,28,29);2-3H2,1H3,(H,5,6)
InChIKeyQSHQSNUJFCCZQS-UHFFFAOYSA-N
XLogP4.49
TPSA131.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.18
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of butanoic acid;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of butanoic acid;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide (CID 156720506) is butanoic acid;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for butanoic acid;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for butanoic acid;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide is CCCC(=O)O.CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1.
What is the InChIKey of butanoic acid;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is QSHQSNUJFCCZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN7O2S.C4H8O2/c1-30(2)35(33,34)22-7-5-4-6-21(22)28-23-20(25)16-26-24(29-23)27-19-10-8-18(9-11-19)17-32-14-12-31(3)13-15-32;1-2-3-4(5)6/h4-11,16H,12-15,17H2,1-3H3,(H2,26,27,28,29);2-3H2,1H3,(H,5,6).
What are the key properties of butanoic acid;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?
butanoic acid;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 604.18 g/mol, XLogP of 4.49, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 156720506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).