8-(furan-2-yl)-4,4-dimethyl-N-(pyridin-2-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine

C25H23N5OS — CID 11510507

IUPAC8-(furan-2-yl)-4,4-dimethyl-N-(pyridin-2-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
SMILESCC1(C)CCc2c(-c3ccco3)nc3sc4c(NCc5ccccn5)ncnc4c3c2C1
InChIInChI=1S/C25H23N5OS/c1-25(2)9-8-16-17(12-25)19-21-22(32-24(19)30-20(16)18-7-5-11-31-18)23(29-14-28-21)27-13-15-6-3-4-10-26-15/h3-7,10-11,14H,8-9,12-13H2,1-2H3,(H,27,28,29)
InChIKeyVNAZWZAJEZKCIX-UHFFFAOYSA-N
MW441.56 g/mol
LogP6.02
Rot. Bonds4

About 8-(furan-2-yl)-4,4-dimethyl-N-(pyridin-2-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine

8-(furan-2-yl)-4,4-dimethyl-N-(pyridin-2-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine (PubChem CID 11510507) has the molecular formula C25H23N5OS and a molecular weight of 441.56 g/mol. Its IUPAC name is 8-(furan-2-yl)-4,4-dimethyl-N-(pyridin-2-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine.

Molecular Properties

Compound Name8-(furan-2-yl)-4,4-dimethyl-N-(pyridin-2-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
PubChem CID11510507
Molecular FormulaC25H23N5OS
Molecular Weight441.56 g/mol
Exact Mass441.16
IUPAC Name8-(furan-2-yl)-4,4-dimethyl-N-(pyridin-2-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
SMILESCC1(C)CCc2c(-c3ccco3)nc3sc4c(NCc5ccccn5)ncnc4c3c2C1
InChIInChI=1S/C25H23N5OS/c1-25(2)9-8-16-17(12-25)19-21-22(32-24(19)30-20(16)18-7-5-11-31-18)23(29-14-28-21)27-13-15-6-3-4-10-26-15/h3-7,10-11,14H,8-9,12-13H2,1-2H3,(H,27,28,29)
InChIKeyVNAZWZAJEZKCIX-UHFFFAOYSA-N
XLogP6.02
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.56
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-(furan-2-yl)-4,4-dimethyl-N-(pyridin-2-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine with MolForge

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Related Compounds

2-(furan-2-yl)-5-N-(2-pyridin-3-ylethyl)-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine
CID 145436763
2-(furan-2-yl)-5-N-(pyridin-2-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine
CID 145436766
2-(furan-2-yl)-5-N-(pyridin-3-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine
CID 145436767
(5-Furan-2-yl-2,2-dimethyl-1,4-dihydro-2H-3-oxa-7-thia-6,9,11-triaza-benzo[c]fluoren-8-yl)-(3-methoxy-p ropyl)-amine
CID 2044389
N-(furan-2-ylmethyl)-4,4-dimethyl-8-propan-2-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
CID 664720
Furan-2-ylmethyl-(5-isobutyl-2,2-dimethyl-1,4-dihydro-2H-3-oxa-7-thia-6,9,11-triaza-benzo[c]fluoren-8-yl)-amine
CID 1854978
(5-Furan-2-yl-2,2-dimethyl-1,4-dihydro-2H-3-oxa-7-thia-6,9,11-triaza-benzo[c]fluoren-8-yl)-(2-morpholin-4-yl-ethyl)-amine
CID 1919145
5-(2-Furyl)-2,2-dimethyl-N-(2-morpholin-4-ylethyl)-1,2,3,4-tetrahydropyrimido[4',5':4,5]thieno[2,3-c]isoquinolin-8-amine
CID 11525525
5-(3-Furyl)-2,2-dimethyl-N-(2-morpholin-4-ylethyl)-1,2,3,4-tetrahydropyrimido[4',5':4,5]thieno[2,3-c]isoquinolin-8-amine
CID 11705339
2-(furan-2-yl)-5-N-(pyridin-4-ylmethyl)-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine
CID 145971923
N-[2-(dimethylamino)-5-[[11-(pyridine-2-carbonyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]phenyl]furan-2-carboxamide
CID 162670603
N-(furan-2-ylmethyl)-2-((5-morpholino-1,2,3,4-tetrahydropyrimido[4',5':4,5]thieno[2,3-c]isoquinolin-8-yl)thio)acetamide
CID 1265413

Frequently Asked Questions

What is the IUPAC name of 8-(furan-2-yl)-4,4-dimethyl-N-(pyridin-2-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?
The IUPAC name of 8-(furan-2-yl)-4,4-dimethyl-N-(pyridin-2-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine (CID 11510507) is 8-(furan-2-yl)-4,4-dimethyl-N-(pyridin-2-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine.
What is the SMILES notation for 8-(furan-2-yl)-4,4-dimethyl-N-(pyridin-2-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?
The canonical SMILES for 8-(furan-2-yl)-4,4-dimethyl-N-(pyridin-2-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine is CC1(C)CCc2c(-c3ccco3)nc3sc4c(NCc5ccccn5)ncnc4c3c2C1.
What is the InChIKey of 8-(furan-2-yl)-4,4-dimethyl-N-(pyridin-2-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?
The InChIKey is VNAZWZAJEZKCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5OS/c1-25(2)9-8-16-17(12-25)19-21-22(32-24(19)30-20(16)18-7-5-11-31-18)23(29-14-28-21)27-13-15-6-3-4-10-26-15/h3-7,10-11,14H,8-9,12-13H2,1-2H3,(H,27,28,29).
What are the key properties of 8-(furan-2-yl)-4,4-dimethyl-N-(pyridin-2-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?
8-(furan-2-yl)-4,4-dimethyl-N-(pyridin-2-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine has a molecular weight of 441.56 g/mol, XLogP of 6.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(furan-2-yl)-4,4-dimethyl-N-(pyridin-2-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine is sourced from PubChem (CID 11510507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).