N-[4-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylsulfanyl]phenyl]acetamide

C24H25N5O4S — CID 10299411

IUPACN-[4-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylsulfanyl]phenyl]acetamide
SMILESCOc1cc(Cc2cnc(N)nc2N)c2cc(CSc3ccc(NC(C)=O)cc3)oc2c1OC
InChIInChI=1S/C24H25N5O4S/c1-13(30)28-16-4-6-18(7-5-16)34-12-17-10-19-14(8-15-11-27-24(26)29-23(15)25)9-20(31-2)22(32-3)21(19)33-17/h4-7,9-11H,8,12H2,1-3H3,(H,28,30)(H4,25,26,27,29)
InChIKeyMKSALCNKEBUWQS-UHFFFAOYSA-N
MW479.56 g/mol
LogP4.25
Rot. Bonds8

About N-[4-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylsulfanyl]phenyl]acetamide

N-[4-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylsulfanyl]phenyl]acetamide (PubChem CID 10299411) has the molecular formula C24H25N5O4S and a molecular weight of 479.56 g/mol. Its IUPAC name is N-[4-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylsulfanyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylsulfanyl]phenyl]acetamide
PubChem CID10299411
Molecular FormulaC24H25N5O4S
Molecular Weight479.56 g/mol
Exact Mass479.16
IUPAC NameN-[4-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylsulfanyl]phenyl]acetamide
SMILESCOc1cc(Cc2cnc(N)nc2N)c2cc(CSc3ccc(NC(C)=O)cc3)oc2c1OC
InChIInChI=1S/C24H25N5O4S/c1-13(30)28-16-4-6-18(7-5-16)34-12-17-10-19-14(8-15-11-27-24(26)29-23(15)25)9-20(31-2)22(32-3)21(19)33-17/h4-7,9-11H,8,12H2,1-3H3,(H,28,30)(H4,25,26,27,29)
InChIKeyMKSALCNKEBUWQS-UHFFFAOYSA-N
XLogP4.25
TPSA138.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

5-[[2-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine
CID 10182389
4-chloro-2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-N,N-dimethylbenzamide;5-chloro-2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylamino]-N,N-dimethylbenzamide
CID 87845045
cyclopropyl-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methanol
CID 10292568
3-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-5-fluoro-N,N-dimethyl-1H-indole-2-carboxamide
CID 11226132
5-[[6,7-dimethoxy-2-(2-phenyl-1,3-dioxolan-2-yl)-1-benzofuran-4-yl]methyl]pyrimidine-2,4-diamine
CID 22180855
2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]benzaldehyde
CID 87951352
[3-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-5-fluoro-1H-indol-2-yl] N-(methoxymethyl)carbamate
CID 68568794
N-[4-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenoxy]propylsulfonyl]phenyl]acetamide
CID 86737614
N-[4-[(5-bromo-2-methoxyphenyl)methylsulfanyl]phenyl]acetamide
CID 8819584
benzoic acid;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 71329105
[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]methanol
CID 70937972
N-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]phenyl]-2-hydroxybenzamide
CID 19081551

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylsulfanyl]phenyl]acetamide?
The IUPAC name of N-[4-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylsulfanyl]phenyl]acetamide (CID 10299411) is N-[4-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylsulfanyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylsulfanyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylsulfanyl]phenyl]acetamide is COc1cc(Cc2cnc(N)nc2N)c2cc(CSc3ccc(NC(C)=O)cc3)oc2c1OC.
What is the InChIKey of N-[4-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylsulfanyl]phenyl]acetamide?
The InChIKey is MKSALCNKEBUWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4S/c1-13(30)28-16-4-6-18(7-5-16)34-12-17-10-19-14(8-15-11-27-24(26)29-23(15)25)9-20(31-2)22(32-3)21(19)33-17/h4-7,9-11H,8,12H2,1-3H3,(H,28,30)(H4,25,26,27,29).
What are the key properties of N-[4-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylsulfanyl]phenyl]acetamide?
N-[4-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylsulfanyl]phenyl]acetamide has a molecular weight of 479.56 g/mol, XLogP of 4.25, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methylsulfanyl]phenyl]acetamide is sourced from PubChem (CID 10299411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).