(5-amino-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl)-(2,3-dihydro-1H-inden-2-ylamino)methanol

C20H21N5OS — CID 134223767

IUPAC(5-amino-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl)-(2,3-dihydro-1H-inden-2-ylamino)methanol
SMILESCc1nc2cc(C)c3c(N)c(C(O)NC4Cc5ccccc5C4)sc3n2n1
InChIInChI=1S/C20H21N5OS/c1-10-7-15-22-11(2)24-25(15)20-16(10)17(21)18(27-20)19(26)23-14-8-12-5-3-4-6-13(12)9-14/h3-7,14,19,23,26H,8-9,21H2,1-2H3
InChIKeyVTRQAYXXKSFZNX-UHFFFAOYSA-N
MW379.49 g/mol
LogP2.89
Rot. Bonds3

About (5-amino-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl)-(2,3-dihydro-1H-inden-2-ylamino)methanol

(5-amino-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl)-(2,3-dihydro-1H-inden-2-ylamino)methanol (PubChem CID 134223767) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is (5-amino-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl)-(2,3-dihydro-1H-inden-2-ylamino)methanol.

Molecular Properties

Compound Name(5-amino-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl)-(2,3-dihydro-1H-inden-2-ylamino)methanol
PubChem CID134223767
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC Name(5-amino-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl)-(2,3-dihydro-1H-inden-2-ylamino)methanol
SMILESCc1nc2cc(C)c3c(N)c(C(O)NC4Cc5ccccc5C4)sc3n2n1
InChIInChI=1S/C20H21N5OS/c1-10-7-15-22-11(2)24-25(15)20-16(10)17(21)18(27-20)19(26)23-14-8-12-5-3-4-6-13(12)9-14/h3-7,14,19,23,26H,8-9,21H2,1-2H3
InChIKeyVTRQAYXXKSFZNX-UHFFFAOYSA-N
XLogP2.89
TPSA88.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (5-amino-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl)-(2,3-dihydro-1H-inden-2-ylamino)methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-amino-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl)-(2,3-dihydro-1H-inden-2-ylamino)methanol?
The IUPAC name of (5-amino-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl)-(2,3-dihydro-1H-inden-2-ylamino)methanol (CID 134223767) is (5-amino-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl)-(2,3-dihydro-1H-inden-2-ylamino)methanol.
What is the SMILES notation for (5-amino-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl)-(2,3-dihydro-1H-inden-2-ylamino)methanol?
The canonical SMILES for (5-amino-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl)-(2,3-dihydro-1H-inden-2-ylamino)methanol is Cc1nc2cc(C)c3c(N)c(C(O)NC4Cc5ccccc5C4)sc3n2n1.
What is the InChIKey of (5-amino-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl)-(2,3-dihydro-1H-inden-2-ylamino)methanol?
The InChIKey is VTRQAYXXKSFZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5OS/c1-10-7-15-22-11(2)24-25(15)20-16(10)17(21)18(27-20)19(26)23-14-8-12-5-3-4-6-13(12)9-14/h3-7,14,19,23,26H,8-9,21H2,1-2H3.
What are the key properties of (5-amino-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl)-(2,3-dihydro-1H-inden-2-ylamino)methanol?
(5-amino-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl)-(2,3-dihydro-1H-inden-2-ylamino)methanol has a molecular weight of 379.49 g/mol, XLogP of 2.89, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl)-(2,3-dihydro-1H-inden-2-ylamino)methanol is sourced from PubChem (CID 134223767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).