8-(2-aminopyrimidin-4-yl)-13-(benzylamino)-N-[2-(dimethylamino)ethyl]-6-methoxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-11-carboxamide

C27H29N9O2 — CID 11569774

IUPAC8-(2-aminopyrimidin-4-yl)-13-(benzylamino)-N-[2-(dimethylamino)ethyl]-6-methoxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-11-carboxamide
SMILESCOc1ccnc2c1c(-c1ccnc(N)n1)c1cc(C(=O)NCCN(C)C)nc(NCc3ccccc3)n12
InChIInChI=1S/C27H29N9O2/c1-35(2)14-13-30-25(37)19-15-20-22(18-9-11-31-26(28)33-18)23-21(38-3)10-12-29-24(23)36(20)27(34-19)32-16-17-7-5-4-6-8-17/h4-12,15H,13-14,16H2,1-3H3,(H,30,37)(H,32,34)(H2,28,31,33)
InChIKeyWUPSVKFSOBXWSD-UHFFFAOYSA-N
MW511.59 g/mol
LogP2.83
Rot. Bonds9

About 8-(2-aminopyrimidin-4-yl)-13-(benzylamino)-N-[2-(dimethylamino)ethyl]-6-methoxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-11-carboxamide

8-(2-aminopyrimidin-4-yl)-13-(benzylamino)-N-[2-(dimethylamino)ethyl]-6-methoxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-11-carboxamide (PubChem CID 11569774) has the molecular formula C27H29N9O2 and a molecular weight of 511.59 g/mol. Its IUPAC name is 8-(2-aminopyrimidin-4-yl)-13-(benzylamino)-N-[2-(dimethylamino)ethyl]-6-methoxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-11-carboxamide.

Molecular Properties

Compound Name8-(2-aminopyrimidin-4-yl)-13-(benzylamino)-N-[2-(dimethylamino)ethyl]-6-methoxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-11-carboxamide
PubChem CID11569774
Molecular FormulaC27H29N9O2
Molecular Weight511.59 g/mol
Exact Mass511.24
IUPAC Name8-(2-aminopyrimidin-4-yl)-13-(benzylamino)-N-[2-(dimethylamino)ethyl]-6-methoxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-11-carboxamide
SMILESCOc1ccnc2c1c(-c1ccnc(N)n1)c1cc(C(=O)NCCN(C)C)nc(NCc3ccccc3)n12
InChIInChI=1S/C27H29N9O2/c1-35(2)14-13-30-25(37)19-15-20-22(18-9-11-31-26(28)33-18)23-21(38-3)10-12-29-24(23)36(20)27(34-19)32-16-17-7-5-4-6-8-17/h4-12,15H,13-14,16H2,1-3H3,(H,30,37)(H,32,34)(H2,28,31,33)
InChIKeyWUPSVKFSOBXWSD-UHFFFAOYSA-N
XLogP2.83
TPSA135.59 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.59
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 8-(2-aminopyrimidin-4-yl)-13-(benzylamino)-N-[2-(dimethylamino)ethyl]-6-methoxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-11-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(2-aminopyrimidin-4-yl)-13-(benzylamino)-N-[2-(dimethylamino)ethyl]-6-methoxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-11-carboxamide?
The IUPAC name of 8-(2-aminopyrimidin-4-yl)-13-(benzylamino)-N-[2-(dimethylamino)ethyl]-6-methoxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-11-carboxamide (CID 11569774) is 8-(2-aminopyrimidin-4-yl)-13-(benzylamino)-N-[2-(dimethylamino)ethyl]-6-methoxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-11-carboxamide.
What is the SMILES notation for 8-(2-aminopyrimidin-4-yl)-13-(benzylamino)-N-[2-(dimethylamino)ethyl]-6-methoxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-11-carboxamide?
The canonical SMILES for 8-(2-aminopyrimidin-4-yl)-13-(benzylamino)-N-[2-(dimethylamino)ethyl]-6-methoxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-11-carboxamide is COc1ccnc2c1c(-c1ccnc(N)n1)c1cc(C(=O)NCCN(C)C)nc(NCc3ccccc3)n12.
What is the InChIKey of 8-(2-aminopyrimidin-4-yl)-13-(benzylamino)-N-[2-(dimethylamino)ethyl]-6-methoxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-11-carboxamide?
The InChIKey is WUPSVKFSOBXWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N9O2/c1-35(2)14-13-30-25(37)19-15-20-22(18-9-11-31-26(28)33-18)23-21(38-3)10-12-29-24(23)36(20)27(34-19)32-16-17-7-5-4-6-8-17/h4-12,15H,13-14,16H2,1-3H3,(H,30,37)(H,32,34)(H2,28,31,33).
What are the key properties of 8-(2-aminopyrimidin-4-yl)-13-(benzylamino)-N-[2-(dimethylamino)ethyl]-6-methoxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-11-carboxamide?
8-(2-aminopyrimidin-4-yl)-13-(benzylamino)-N-[2-(dimethylamino)ethyl]-6-methoxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-11-carboxamide has a molecular weight of 511.59 g/mol, XLogP of 2.83, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-aminopyrimidin-4-yl)-13-(benzylamino)-N-[2-(dimethylamino)ethyl]-6-methoxy-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-11-carboxamide is sourced from PubChem (CID 11569774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).