2-[4-[2-(dimethylamino)ethoxy]phenyl]-N-(1,3-dithiolan-2-ylmethyl)-3-phenylfuro[2,3-b]pyridin-4-amine

C27H29N3O2S2 — CID 11540458

IUPAC2-[4-[2-(dimethylamino)ethoxy]phenyl]-N-(1,3-dithiolan-2-ylmethyl)-3-phenylfuro[2,3-b]pyridin-4-amine
SMILESCN(C)CCOc1ccc(-c2oc3nccc(NCC4SCCS4)c3c2-c2ccccc2)cc1
InChIInChI=1S/C27H29N3O2S2/c1-30(2)14-15-31-21-10-8-20(9-11-21)26-24(19-6-4-3-5-7-19)25-22(12-13-28-27(25)32-26)29-18-23-33-16-17-34-23/h3-13,23H,14-18H2,1-2H3,(H,28,29)
InChIKeyNKAXBIVJZQRWNI-UHFFFAOYSA-N
MW491.68 g/mol
LogP6.32
Rot. Bonds9

About 2-[4-[2-(dimethylamino)ethoxy]phenyl]-N-(1,3-dithiolan-2-ylmethyl)-3-phenylfuro[2,3-b]pyridin-4-amine

2-[4-[2-(dimethylamino)ethoxy]phenyl]-N-(1,3-dithiolan-2-ylmethyl)-3-phenylfuro[2,3-b]pyridin-4-amine (PubChem CID 11540458) has the molecular formula C27H29N3O2S2 and a molecular weight of 491.68 g/mol. Its IUPAC name is 2-[4-[2-(dimethylamino)ethoxy]phenyl]-N-(1,3-dithiolan-2-ylmethyl)-3-phenylfuro[2,3-b]pyridin-4-amine.

Molecular Properties

Compound Name2-[4-[2-(dimethylamino)ethoxy]phenyl]-N-(1,3-dithiolan-2-ylmethyl)-3-phenylfuro[2,3-b]pyridin-4-amine
PubChem CID11540458
Molecular FormulaC27H29N3O2S2
Molecular Weight491.68 g/mol
Exact Mass491.17
IUPAC Name2-[4-[2-(dimethylamino)ethoxy]phenyl]-N-(1,3-dithiolan-2-ylmethyl)-3-phenylfuro[2,3-b]pyridin-4-amine
SMILESCN(C)CCOc1ccc(-c2oc3nccc(NCC4SCCS4)c3c2-c2ccccc2)cc1
InChIInChI=1S/C27H29N3O2S2/c1-30(2)14-15-31-21-10-8-20(9-11-21)26-24(19-6-4-3-5-7-19)25-22(12-13-28-27(25)32-26)29-18-23-33-16-17-34-23/h3-13,23H,14-18H2,1-2H3,(H,28,29)
InChIKeyNKAXBIVJZQRWNI-UHFFFAOYSA-N
XLogP6.32
TPSA50.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.68
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[2-(dimethylamino)ethoxy]phenyl]-N-(1,3-dithiolan-2-ylmethyl)-3-phenylfuro[2,3-b]pyridin-4-amine with MolForge

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Related Compounds

2-[4-[2-(dimethylamino)ethoxy]phenyl]-N-[(2-methoxycyclobutyl)methyl]-3-phenylfuro[2,3-b]pyridin-4-amine
CID 58608155
2-[4-[2-(dimethylamino)ethoxy]phenyl]-3-phenyl-N-(pyrrolidin-3-ylmethyl)furo[2,3-b]pyridin-4-amine
CID 58608144
2-[4-(2-methoxyethoxy)phenyl]-3-phenyl-N-(2-piperazin-1-ylethyl)furo[2,3-b]pyridin-4-amine
CID 11605267
4-[4-(1,3-dithiolan-2-ylmethylamino)-5-phenylfuro[2,3-d]pyrimidin-6-yl]phenol
CID 71470769
2-[2-[1-(dimethylamino)ethoxy]phenyl]-3-phenyl-N-(1,3-thiazolidin-3-ylmethyl)furo[2,3-b]pyridin-4-amine
CID 140500098
1-[3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]furo[2,3-b]pyridin-4-yl]propane-1,3-diamine
CID 68694122
6-[4-(2-aminoethoxy)phenyl]-5-phenyl-N-propan-2-ylfuro[2,3-d]pyrimidin-4-amine
CID 143163817
N-(cyclobutylmethyl)-6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 11575833
N-[4-[6-[4-[2-(dimethylamino)ethoxy]phenyl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]furo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
CID 59322515
[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]methanol
CID 58016781
N',N'-dimethyl-N-[2-(4-phenylphenoxy)ethyl]ethane-1,2-diamine
CID 2966313
N-[[(2S)-oxolan-2-yl]methyl]-5-phenyl-6-[4-(2-piperidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-amine
CID 58603273

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(dimethylamino)ethoxy]phenyl]-N-(1,3-dithiolan-2-ylmethyl)-3-phenylfuro[2,3-b]pyridin-4-amine?
The IUPAC name of 2-[4-[2-(dimethylamino)ethoxy]phenyl]-N-(1,3-dithiolan-2-ylmethyl)-3-phenylfuro[2,3-b]pyridin-4-amine (CID 11540458) is 2-[4-[2-(dimethylamino)ethoxy]phenyl]-N-(1,3-dithiolan-2-ylmethyl)-3-phenylfuro[2,3-b]pyridin-4-amine.
What is the SMILES notation for 2-[4-[2-(dimethylamino)ethoxy]phenyl]-N-(1,3-dithiolan-2-ylmethyl)-3-phenylfuro[2,3-b]pyridin-4-amine?
The canonical SMILES for 2-[4-[2-(dimethylamino)ethoxy]phenyl]-N-(1,3-dithiolan-2-ylmethyl)-3-phenylfuro[2,3-b]pyridin-4-amine is CN(C)CCOc1ccc(-c2oc3nccc(NCC4SCCS4)c3c2-c2ccccc2)cc1.
What is the InChIKey of 2-[4-[2-(dimethylamino)ethoxy]phenyl]-N-(1,3-dithiolan-2-ylmethyl)-3-phenylfuro[2,3-b]pyridin-4-amine?
The InChIKey is NKAXBIVJZQRWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2S2/c1-30(2)14-15-31-21-10-8-20(9-11-21)26-24(19-6-4-3-5-7-19)25-22(12-13-28-27(25)32-26)29-18-23-33-16-17-34-23/h3-13,23H,14-18H2,1-2H3,(H,28,29).
What are the key properties of 2-[4-[2-(dimethylamino)ethoxy]phenyl]-N-(1,3-dithiolan-2-ylmethyl)-3-phenylfuro[2,3-b]pyridin-4-amine?
2-[4-[2-(dimethylamino)ethoxy]phenyl]-N-(1,3-dithiolan-2-ylmethyl)-3-phenylfuro[2,3-b]pyridin-4-amine has a molecular weight of 491.68 g/mol, XLogP of 6.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(dimethylamino)ethoxy]phenyl]-N-(1,3-dithiolan-2-ylmethyl)-3-phenylfuro[2,3-b]pyridin-4-amine is sourced from PubChem (CID 11540458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).