2-[4-[[furan-2-ylmethyl-[6-[(4-methylphenyl)methyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid;hydrochloride

C28H30ClN3O3S — CID 11533766

IUPAC2-[4-[[furan-2-ylmethyl-[6-[(4-methylphenyl)methyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid;hydrochloride
SMILESCc1ccc(Cc2cc(N(Cc3ccc(SC(C)(C)C(=O)O)cc3)Cc3ccco3)ncn2)cc1.Cl
InChIInChI=1S/C28H29N3O3S.ClH/c1-20-6-8-21(9-7-20)15-23-16-26(30-19-29-23)31(18-24-5-4-14-34-24)17-22-10-12-25(13-11-22)35-28(2,3)27(32)33;/h4-14,16,19H,15,17-18H2,1-3H3,(H,32,33);1H
InChIKeyFTMAWDVYDKFGCE-UHFFFAOYSA-N
MW524.09 g/mol
LogP6.55
Rot. Bonds10

About 2-[4-[[furan-2-ylmethyl-[6-[(4-methylphenyl)methyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid;hydrochloride

2-[4-[[furan-2-ylmethyl-[6-[(4-methylphenyl)methyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid;hydrochloride (PubChem CID 11533766) has the molecular formula C28H30ClN3O3S and a molecular weight of 524.09 g/mol. Its IUPAC name is 2-[4-[[furan-2-ylmethyl-[6-[(4-methylphenyl)methyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[4-[[furan-2-ylmethyl-[6-[(4-methylphenyl)methyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid;hydrochloride
PubChem CID11533766
Molecular FormulaC28H30ClN3O3S
Molecular Weight524.09 g/mol
Exact Mass523.17
IUPAC Name2-[4-[[furan-2-ylmethyl-[6-[(4-methylphenyl)methyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid;hydrochloride
SMILESCc1ccc(Cc2cc(N(Cc3ccc(SC(C)(C)C(=O)O)cc3)Cc3ccco3)ncn2)cc1.Cl
InChIInChI=1S/C28H29N3O3S.ClH/c1-20-6-8-21(9-7-20)15-23-16-26(30-19-29-23)31(18-24-5-4-14-34-24)17-22-10-12-25(13-11-22)35-28(2,3)27(32)33;/h4-14,16,19H,15,17-18H2,1-3H3,(H,32,33);1H
InChIKeyFTMAWDVYDKFGCE-UHFFFAOYSA-N
XLogP6.55
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.09
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[furan-2-ylmethyl-[6-[(4-methylphenyl)methyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid;hydrochloride with MolForge

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Related Compounds

tert-butyl 2-[4-[[furan-2-ylmethyl-[6-[(3-methylphenyl)methyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanyl-2-methylpropanoate
CID 59826605
2-[4-[[[3-(2,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid
CID 69229278
2-[4-[[furan-2-ylmethyl-[[4-methyl-1-(3-methylphenyl)pyrazol-3-yl]methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid
CID 59823686
2-[4-[[furan-2-ylmethyl-[2-(4-methoxy-2,5-dimethylanilino)-2-oxoethyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid
CID 22708290
2-[4-[[[5-(3,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]methyl-(furan-2-ylmethyl)amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid
CID 59823759
2-[4-[[furan-2-ylmethyl-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid
CID 59823763
4-[[(6-ethyl-2-methylpyrimidin-4-yl)-(furan-2-ylmethyl)amino]methyl]phenol
CID 133462156
2-[4-[[furan-2-ylmethyl-[(2-methyl-3-pyridin-4-yl-3H-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid
CID 143118224
2-[4-[[furan-2-ylmethyl-[[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid
CID 59823740
tert-butyl 2-[4-[2-[[2-(2,4-dimethylanilino)-2-oxoethyl]-(furan-2-ylmethyl)amino]ethyl]phenyl]sulfanyl-2-methylpropanoate
CID 22708160
5-amino-2-[ethyl(furan-2-ylmethyl)amino]pyridine-4-carboxylic acid
CID 114090156
N-ethyl-6-fluoro-N-(furan-2-ylmethyl)pyrimidin-4-amine
CID 115416612

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[furan-2-ylmethyl-[6-[(4-methylphenyl)methyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid;hydrochloride?
The IUPAC name of 2-[4-[[furan-2-ylmethyl-[6-[(4-methylphenyl)methyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid;hydrochloride (CID 11533766) is 2-[4-[[furan-2-ylmethyl-[6-[(4-methylphenyl)methyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid;hydrochloride.
What is the SMILES notation for 2-[4-[[furan-2-ylmethyl-[6-[(4-methylphenyl)methyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid;hydrochloride?
The canonical SMILES for 2-[4-[[furan-2-ylmethyl-[6-[(4-methylphenyl)methyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid;hydrochloride is Cc1ccc(Cc2cc(N(Cc3ccc(SC(C)(C)C(=O)O)cc3)Cc3ccco3)ncn2)cc1.Cl.
What is the InChIKey of 2-[4-[[furan-2-ylmethyl-[6-[(4-methylphenyl)methyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid;hydrochloride?
The InChIKey is FTMAWDVYDKFGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3S.ClH/c1-20-6-8-21(9-7-20)15-23-16-26(30-19-29-23)31(18-24-5-4-14-34-24)17-22-10-12-25(13-11-22)35-28(2,3)27(32)33;/h4-14,16,19H,15,17-18H2,1-3H3,(H,32,33);1H.
What are the key properties of 2-[4-[[furan-2-ylmethyl-[6-[(4-methylphenyl)methyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid;hydrochloride?
2-[4-[[furan-2-ylmethyl-[6-[(4-methylphenyl)methyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid;hydrochloride has a molecular weight of 524.09 g/mol, XLogP of 6.55, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[furan-2-ylmethyl-[6-[(4-methylphenyl)methyl]pyrimidin-4-yl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid;hydrochloride is sourced from PubChem (CID 11533766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).