5-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pentan-1-ol

C13H17F3N4O — CID 110430697

IUPAC5-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pentan-1-ol
SMILESCc1cc2c(NCCCCCO)nc(C(F)(F)F)nc2[nH]1
InChIInChI=1S/C13H17F3N4O/c1-8-7-9-10(17-5-3-2-4-6-21)19-12(13(14,15)16)20-11(9)18-8/h7,21H,2-6H2,1H3,(H2,17,18,19,20)
InChIKeyVUJVTEANYVJEBV-UHFFFAOYSA-N
MW302.30 g/mol
LogP2.86
Rot. Bonds6

About 5-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pentan-1-ol

5-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pentan-1-ol (PubChem CID 110430697) has the molecular formula C13H17F3N4O and a molecular weight of 302.30 g/mol. Its IUPAC name is 5-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pentan-1-ol.

Molecular Properties

Compound Name5-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pentan-1-ol
PubChem CID110430697
Molecular FormulaC13H17F3N4O
Molecular Weight302.30 g/mol
Exact Mass302.14
IUPAC Name5-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pentan-1-ol
SMILESCc1cc2c(NCCCCCO)nc(C(F)(F)F)nc2[nH]1
InChIInChI=1S/C13H17F3N4O/c1-8-7-9-10(17-5-3-2-4-6-21)19-12(13(14,15)16)20-11(9)18-8/h7,21H,2-6H2,1H3,(H2,17,18,19,20)
InChIKeyVUJVTEANYVJEBV-UHFFFAOYSA-N
XLogP2.86
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pentan-1-ol?
The IUPAC name of 5-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pentan-1-ol (CID 110430697) is 5-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pentan-1-ol.
What is the SMILES notation for 5-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pentan-1-ol?
The canonical SMILES for 5-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pentan-1-ol is Cc1cc2c(NCCCCCO)nc(C(F)(F)F)nc2[nH]1.
What is the InChIKey of 5-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pentan-1-ol?
The InChIKey is VUJVTEANYVJEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O/c1-8-7-9-10(17-5-3-2-4-6-21)19-12(13(14,15)16)20-11(9)18-8/h7,21H,2-6H2,1H3,(H2,17,18,19,20).
What are the key properties of 5-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pentan-1-ol?
5-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pentan-1-ol has a molecular weight of 302.30 g/mol, XLogP of 2.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pentan-1-ol is sourced from PubChem (CID 110430697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).