2-[4-[[(5-cyclopropyl-3-methyl-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

C23H23FN4OS — CID 138700336

IUPAC2-[4-[[(5-cyclopropyl-3-methyl-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(C2CC2)nc2sc3c(NCc4ccc(C(C)(C)O)c(F)c4)nccc3c12
InChIInChI=1S/C23H23FN4OS/c1-12-18-15-8-9-25-21(19(15)30-22(18)28-20(27-12)14-5-6-14)26-11-13-4-7-16(17(24)10-13)23(2,3)29/h4,7-10,14,29H,5-6,11H2,1-3H3,(H,25,26)
InChIKeyIELYKFIUJAPKJR-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.40
Rot. Bonds5

About 2-[4-[[(5-cyclopropyl-3-methyl-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-[[(5-cyclopropyl-3-methyl-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 138700336) has the molecular formula C23H23FN4OS and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-[4-[[(5-cyclopropyl-3-methyl-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-[[(5-cyclopropyl-3-methyl-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 CID138700336
Molecular FormulaC23H23FN4OS
Molecular Weight422.53 g/mol
Exact Mass422.16
IUPAC Name2-[4-[[(5-cyclopropyl-3-methyl-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(C2CC2)nc2sc3c(NCc4ccc(C(C)(C)O)c(F)c4)nccc3c12
InChIInChI=1S/C23H23FN4OS/c1-12-18-15-8-9-25-21(19(15)30-22(18)28-20(27-12)14-5-6-14)26-11-13-4-7-16(17(24)10-13)23(2,3)29/h4,7-10,14,29H,5-6,11H2,1-3H3,(H,25,26)
InChIKeyIELYKFIUJAPKJR-UHFFFAOYSA-N
XLogP5.40
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[(5-cyclopropyl-3-methyl-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

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Launch Full Analysis

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
[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 27
CID 164709832
US11685744, Example 17
CID 164709910
N-(1,3-dihydro-2-benzofuran-5-ylmethyl)-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 166631686
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
2-[4-[[(12-Chloro-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl)amino]methyl]phenyl]propan-2-ol
CID 132254609
N-[(2-fluoro-4-methylphenyl)methyl]-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 166632570
2-[4-[[(12,13-Dimethyl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)amino]methyl]phenyl]propan-2-ol
CID 132254659

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(5-cyclopropyl-3-methyl-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-[[(5-cyclopropyl-3-methyl-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 138700336) is 2-[4-[[(5-cyclopropyl-3-methyl-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-[[(5-cyclopropyl-3-methyl-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-[[(5-cyclopropyl-3-methyl-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(C2CC2)nc2sc3c(NCc4ccc(C(C)(C)O)c(F)c4)nccc3c12.
What is the InChIKey of 2-[4-[[(5-cyclopropyl-3-methyl-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 IELYKFIUJAPKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4OS/c1-12-18-15-8-9-25-21(19(15)30-22(18)28-20(27-12)14-5-6-14)26-11-13-4-7-16(17(24)10-13)23(2,3)29/h4,7-10,14,29H,5-6,11H2,1-3H3,(H,25,26).
What are the key properties of 2-[4-[[(5-cyclopropyl-3-methyl-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-[[(5-cyclopropyl-3-methyl-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 422.53 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(5-cyclopropyl-3-methyl-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 138700336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).