2-[4-[[(3,5-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl)amino]methyl]-2-fluorophenyl]propan-2-ol

C21H21FN4OS — CID 138700271

IUPAC2-[4-[[(3,5-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl)amino]methyl]-2-fluorophenyl]propan-2-ol
SMILESCc1nc(C)c2c(n1)sc1c(NCc3ccc(C(C)(C)O)c(F)c3)nccc12
InChIInChI=1S/C21H21FN4OS/c1-11-17-14-7-8-23-19(18(14)28-20(17)26-12(2)25-11)24-10-13-5-6-15(16(22)9-13)21(3,4)27/h5-9,27H,10H2,1-4H3,(H,23,24)
InChIKeyJNWBDASSEKAVPP-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.83
Rot. Bonds4

About 2-[4-[[(3,5-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl)amino]methyl]-2-fluorophenyl]propan-2-ol

2-[4-[[(3,5-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl)amino]methyl]-2-fluorophenyl]propan-2-ol (PubChem CID 138700271) has the molecular formula C21H21FN4OS and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-[4-[[(3,5-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl)amino]methyl]-2-fluorophenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[[(3,5-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl)amino]methyl]-2-fluorophenyl]propan-2-ol
PubChem CID138700271
Molecular FormulaC21H21FN4OS
Molecular Weight396.49 g/mol
Exact Mass396.14
IUPAC Name2-[4-[[(3,5-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl)amino]methyl]-2-fluorophenyl]propan-2-ol
SMILESCc1nc(C)c2c(n1)sc1c(NCc3ccc(C(C)(C)O)c(F)c3)nccc12
InChIInChI=1S/C21H21FN4OS/c1-11-17-14-7-8-23-19(18(14)28-20(17)26-12(2)25-11)24-10-13-5-6-15(16(22)9-13)21(3,4)27/h5-9,27H,10H2,1-4H3,(H,23,24)
InChIKeyJNWBDASSEKAVPP-UHFFFAOYSA-N
XLogP4.83
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[(3,5-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl)amino]methyl]-2-fluorophenyl]propan-2-ol with MolForge

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

Launch Full Analysis

Related Compounds

1-(4-Methylphenyl)-2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]ethanol
CID 24824117
2-[[2-[3-(2-Methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]-1-[4-(trifluoromethyl)phenyl]ethanol
CID 44530283
2-[4-[[(11,13-Dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]methyl]phenyl]propan-2-ol
CID 132254576
2-[4-[[(11,13-Dimethyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]methyl]phenyl]propan-2-ol
CID 141760866
4-(5-Methylpyridin-2-yl)-1-(2-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-ol
CID 72841751
[3-fluoro-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]methanol
CID 127027086
5-Methyl-2-(2-phenylethyl)-4-(2-pyridin-2-ylethylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 137649157
4-[(2S)-2-amino-3-[(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propyl]phenol
CID 89596401
3-[(2S)-2-amino-3-[(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propyl]phenol
CID 89596605
[3-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-(3-fluoro-4-pyridinyl)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanol
CID 89596645
[4-[4-[[(2S)-2-amino-3-phenylpropyl]amino]-2-(3-fluoro-4-pyridinyl)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanol
CID 89596657
US11685744, Example 25
CID 164709769

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3,5-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl)amino]methyl]-2-fluorophenyl]propan-2-ol?
The IUPAC name of 2-[4-[[(3,5-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl)amino]methyl]-2-fluorophenyl]propan-2-ol (CID 138700271) is 2-[4-[[(3,5-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl)amino]methyl]-2-fluorophenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[[(3,5-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl)amino]methyl]-2-fluorophenyl]propan-2-ol?
The canonical SMILES for 2-[4-[[(3,5-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl)amino]methyl]-2-fluorophenyl]propan-2-ol is Cc1nc(C)c2c(n1)sc1c(NCc3ccc(C(C)(C)O)c(F)c3)nccc12.
What is the InChIKey of 2-[4-[[(3,5-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl)amino]methyl]-2-fluorophenyl]propan-2-ol?
The InChIKey is JNWBDASSEKAVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4OS/c1-11-17-14-7-8-23-19(18(14)28-20(17)26-12(2)25-11)24-10-13-5-6-15(16(22)9-13)21(3,4)27/h5-9,27H,10H2,1-4H3,(H,23,24).
What are the key properties of 2-[4-[[(3,5-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl)amino]methyl]-2-fluorophenyl]propan-2-ol?
2-[4-[[(3,5-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl)amino]methyl]-2-fluorophenyl]propan-2-ol has a molecular weight of 396.49 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3,5-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-10-yl)amino]methyl]-2-fluorophenyl]propan-2-ol is sourced from PubChem (CID 138700271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).