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]-3-fluorophenyl]propan-2-ol

C21H21FN4OS — CID 166635749

IUPAC2-[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]-3-fluorophenyl]propan-2-ol
SMILESCc1cc(C)c2c(n1)sc1c(NCc3ccc(C(C)(C)O)cc3F)ncnc12
InChIInChI=1S/C21H21FN4OS/c1-11-7-12(2)26-20-16(11)17-18(28-20)19(25-10-24-17)23-9-13-5-6-14(8-15(13)22)21(3,4)27/h5-8,10,27H,9H2,1-4H3,(H,23,24,25)
InChIKeyKRMSRDITOIJKGZ-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.83
Rot. Bonds4

About 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]-3-fluorophenyl]propan-2-ol

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]-3-fluorophenyl]propan-2-ol (PubChem CID 166635749) has the molecular formula C21H21FN4OS and a molecular weight of 396.49 g/mol. Its IUPAC name is 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]-3-fluorophenyl]propan-2-ol.

Molecular Properties

Compound Name2-[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]-3-fluorophenyl]propan-2-ol
PubChem CID166635749
Molecular FormulaC21H21FN4OS
Molecular Weight396.49 g/mol
Exact Mass396.14
IUPAC Name2-[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]-3-fluorophenyl]propan-2-ol
SMILESCc1cc(C)c2c(n1)sc1c(NCc3ccc(C(C)(C)O)cc3F)ncnc12
InChIInChI=1S/C21H21FN4OS/c1-11-7-12(2)26-20-16(11)17-18(28-20)19(25-10-24-17)23-9-13-5-6-14(8-15(13)22)21(3,4)27/h5-8,10,27H,9H2,1-4H3,(H,23,24,25)
InChIKeyKRMSRDITOIJKGZ-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-[[(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]-3-fluorophenyl]propan-2-ol with MolForge

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Related Compounds

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-(4-Anilinothieno[2,3-d]pyrimidin-6-yl)phenyl]methanol
CID 127024859
[4-[4-(Benzylamino)thieno[2,3-d]pyrimidin-6-yl]phenyl]methanol
CID 127027073
[3-fluoro-4-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]methanol
CID 127027086
N-[2-(4-methoxyphenyl)cyclopropyl]-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-amine
CID 132254541
[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
US11685744, Example 29
CID 164709783
US11685744, Example 27
CID 164709832
US11685744, Example 17
CID 164709910

Frequently Asked Questions

What is the IUPAC name of 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]-3-fluorophenyl]propan-2-ol?
The IUPAC name of 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]-3-fluorophenyl]propan-2-ol (CID 166635749) is 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]-3-fluorophenyl]propan-2-ol.
What is the SMILES notation for 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]-3-fluorophenyl]propan-2-ol?
The canonical SMILES for 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]-3-fluorophenyl]propan-2-ol is Cc1cc(C)c2c(n1)sc1c(NCc3ccc(C(C)(C)O)cc3F)ncnc12.
What is the InChIKey of 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]-3-fluorophenyl]propan-2-ol?
The InChIKey is KRMSRDITOIJKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4OS/c1-11-7-12(2)26-20-16(11)17-18(28-20)19(25-10-24-17)23-9-13-5-6-14(8-15(13)22)21(3,4)27/h5-8,10,27H,9H2,1-4H3,(H,23,24,25).
What are the key properties of 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]-3-fluorophenyl]propan-2-ol?
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]-3-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-[[(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]-3-fluorophenyl]propan-2-ol is sourced from PubChem (CID 166635749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).