2,4-dibutyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;dihydrochloride

C31H46Cl2N6O3S — CID 67518094

IUPAC2,4-dibutyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;dihydrochloride
SMILESCCCCc1ccc(S(N)(=O)=O)c(CCCC)c1Nc1nc(Nc2ccc(OCCN3CCCC3)cc2)ncc1C.Cl.Cl
InChIInChI=1S/C31H44N6O3S.2ClH/c1-4-6-10-24-12-17-28(41(32,38)39)27(11-7-5-2)29(24)35-30-23(3)22-33-31(36-30)34-25-13-15-26(16-14-25)40-21-20-37-18-8-9-19-37;;/h12-17,22H,4-11,18-21H2,1-3H3,(H2,32,38,39)(H2,33,34,35,36);2*1H
InChIKeyZYVZMJUONRNQBV-UHFFFAOYSA-N
MW653.72 g/mol
LogP6.92
Rot. Bonds15

About 2,4-dibutyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;dihydrochloride

2,4-dibutyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;dihydrochloride (PubChem CID 67518094) has the molecular formula C31H46Cl2N6O3S and a molecular weight of 653.72 g/mol. Its IUPAC name is 2,4-dibutyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;dihydrochloride.

Molecular Properties

Compound Name2,4-dibutyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;dihydrochloride
PubChem CID67518094
Molecular FormulaC31H46Cl2N6O3S
Molecular Weight653.72 g/mol
Exact Mass652.27
IUPAC Name2,4-dibutyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;dihydrochloride
SMILESCCCCc1ccc(S(N)(=O)=O)c(CCCC)c1Nc1nc(Nc2ccc(OCCN3CCCC3)cc2)ncc1C.Cl.Cl
InChIInChI=1S/C31H44N6O3S.2ClH/c1-4-6-10-24-12-17-28(41(32,38)39)27(11-7-5-2)29(24)35-30-23(3)22-33-31(36-30)34-25-13-15-26(16-14-25)40-21-20-37-18-8-9-19-37;;/h12-17,22H,4-11,18-21H2,1-3H3,(H2,32,38,39)(H2,33,34,35,36);2*1H
InChIKeyZYVZMJUONRNQBV-UHFFFAOYSA-N
XLogP6.92
TPSA122.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.72
LogP ≤ 56.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 67517410
5-methyl-4-N-naphthalen-1-yl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
CID 16722731
N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;molecular hydrogen
CID 163298223
5-butoxy-2-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 139844167
2-butyl-3-[5-[5-methyl-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]benzenesulfonamide
CID 68904648
2-methyl-5-[[5-methyl-2-(4-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 25070977
4-N-[(2-aminophenyl)methyl]-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4,5-triamine
CID 162689433
2-chloro-6-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzenesulfonamide
CID 58748683
N-tert-butyl-3-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide
CID 164848637
4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine
CID 165017775
3-[[2-[4-(2-deuterio-2-pyrrolidin-1-ylethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-N-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)benzenesulfonamide
CID 153456228
3-[[5-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide
CID 122693977

Frequently Asked Questions

What is the IUPAC name of 2,4-dibutyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;dihydrochloride?
The IUPAC name of 2,4-dibutyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;dihydrochloride (CID 67518094) is 2,4-dibutyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;dihydrochloride.
What is the SMILES notation for 2,4-dibutyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;dihydrochloride?
The canonical SMILES for 2,4-dibutyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;dihydrochloride is CCCCc1ccc(S(N)(=O)=O)c(CCCC)c1Nc1nc(Nc2ccc(OCCN3CCCC3)cc2)ncc1C.Cl.Cl.
What is the InChIKey of 2,4-dibutyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;dihydrochloride?
The InChIKey is ZYVZMJUONRNQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N6O3S.2ClH/c1-4-6-10-24-12-17-28(41(32,38)39)27(11-7-5-2)29(24)35-30-23(3)22-33-31(36-30)34-25-13-15-26(16-14-25)40-21-20-37-18-8-9-19-37;;/h12-17,22H,4-11,18-21H2,1-3H3,(H2,32,38,39)(H2,33,34,35,36);2*1H.
What are the key properties of 2,4-dibutyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;dihydrochloride?
2,4-dibutyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;dihydrochloride has a molecular weight of 653.72 g/mol, XLogP of 6.92, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibutyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;dihydrochloride is sourced from PubChem (CID 67518094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).