4-[1-(2-aminopyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol

C24H27F3N6O — CID 135157452

IUPAC4-[1-(2-aminopyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1cc2c(cn1)c(C1CCN(CCC(F)(F)F)CC1)cn2-c1ccnc(N)n1
InChIInChI=1S/C24H27F3N6O/c1-23(2,34)7-3-17-13-20-18(14-30-17)19(15-33(20)21-4-9-29-22(28)31-21)16-5-10-32(11-6-16)12-8-24(25,26)27/h4,9,13-16,34H,5-6,8,10-12H2,1-2H3,(H2,28,29,31)
InChIKeyCRTDGAXFNNDVCI-UHFFFAOYSA-N
MW472.52 g/mol
LogP3.65
Rot. Bonds4

About 4-[1-(2-aminopyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol

4-[1-(2-aminopyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol (PubChem CID 135157452) has the molecular formula C24H27F3N6O and a molecular weight of 472.52 g/mol. Its IUPAC name is 4-[1-(2-aminopyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[1-(2-aminopyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol
PubChem CID135157452
Molecular FormulaC24H27F3N6O
Molecular Weight472.52 g/mol
Exact Mass472.22
IUPAC Name4-[1-(2-aminopyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1cc2c(cn1)c(C1CCN(CCC(F)(F)F)CC1)cn2-c1ccnc(N)n1
InChIInChI=1S/C24H27F3N6O/c1-23(2,34)7-3-17-13-20-18(14-30-17)19(15-33(20)21-4-9-29-22(28)31-21)16-5-10-32(11-6-16)12-8-24(25,26)27/h4,9,13-16,34H,5-6,8,10-12H2,1-2H3,(H2,28,29,31)
InChIKeyCRTDGAXFNNDVCI-UHFFFAOYSA-N
XLogP3.65
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[1-(2-aminopyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-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

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-aminopyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[1-(2-aminopyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol (CID 135157452) is 4-[1-(2-aminopyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[1-(2-aminopyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[1-(2-aminopyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol is CC(C)(O)C#Cc1cc2c(cn1)c(C1CCN(CCC(F)(F)F)CC1)cn2-c1ccnc(N)n1.
What is the InChIKey of 4-[1-(2-aminopyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol?
The InChIKey is CRTDGAXFNNDVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O/c1-23(2,34)7-3-17-13-20-18(14-30-17)19(15-33(20)21-4-9-29-22(28)31-21)16-5-10-32(11-6-16)12-8-24(25,26)27/h4,9,13-16,34H,5-6,8,10-12H2,1-2H3,(H2,28,29,31).
What are the key properties of 4-[1-(2-aminopyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol?
4-[1-(2-aminopyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol has a molecular weight of 472.52 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-aminopyrimidin-4-yl)-3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 135157452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).