1-[3-[[6-[2-[4-(2-fluoropropan-2-yl)phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-ol

C24H26FN5O — CID 123592669

IUPAC1-[3-[[6-[2-[4-(2-fluoropropan-2-yl)phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-ol
SMILESC=CC(O)N1CCC(Nc2ncnc3[nH]c(C#Cc4ccc(C(C)(C)F)cc4)cc23)C1
InChIInChI=1S/C24H26FN5O/c1-4-21(31)30-12-11-19(14-30)29-23-20-13-18(28-22(20)26-15-27-23)10-7-16-5-8-17(9-6-16)24(2,3)25/h4-6,8-9,13,15,19,21,31H,1,11-12,14H2,2-3H3,(H2,26,27,28,29)
InChIKeyMPHNAJYYLFPQIX-UHFFFAOYSA-N
MW419.50 g/mol
LogP3.55
Rot. Bonds5

About 1-[3-[[6-[2-[4-(2-fluoropropan-2-yl)phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-ol

1-[3-[[6-[2-[4-(2-fluoropropan-2-yl)phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-ol (PubChem CID 123592669) has the molecular formula C24H26FN5O and a molecular weight of 419.50 g/mol. Its IUPAC name is 1-[3-[[6-[2-[4-(2-fluoropropan-2-yl)phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name1-[3-[[6-[2-[4-(2-fluoropropan-2-yl)phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-ol
PubChem CID123592669
Molecular FormulaC24H26FN5O
Molecular Weight419.50 g/mol
Exact Mass419.21
IUPAC Name1-[3-[[6-[2-[4-(2-fluoropropan-2-yl)phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-ol
SMILESC=CC(O)N1CCC(Nc2ncnc3[nH]c(C#Cc4ccc(C(C)(C)F)cc4)cc23)C1
InChIInChI=1S/C24H26FN5O/c1-4-21(31)30-12-11-19(14-30)29-23-20-13-18(28-22(20)26-15-27-23)10-7-16-5-8-17(9-6-16)24(2,3)25/h4-6,8-9,13,15,19,21,31H,1,11-12,14H2,2-3H3,(H2,26,27,28,29)
InChIKeyMPHNAJYYLFPQIX-UHFFFAOYSA-N
XLogP3.55
TPSA77.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[3-[[6-[2-[4-(2-fluoropropan-2-yl)phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-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 1-[3-[[6-[2-[4-(2-fluoropropan-2-yl)phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-ol?
The IUPAC name of 1-[3-[[6-[2-[4-(2-fluoropropan-2-yl)phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-ol (CID 123592669) is 1-[3-[[6-[2-[4-(2-fluoropropan-2-yl)phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-ol.
What is the SMILES notation for 1-[3-[[6-[2-[4-(2-fluoropropan-2-yl)phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-ol?
The canonical SMILES for 1-[3-[[6-[2-[4-(2-fluoropropan-2-yl)phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-ol is C=CC(O)N1CCC(Nc2ncnc3[nH]c(C#Cc4ccc(C(C)(C)F)cc4)cc23)C1.
What is the InChIKey of 1-[3-[[6-[2-[4-(2-fluoropropan-2-yl)phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-ol?
The InChIKey is MPHNAJYYLFPQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O/c1-4-21(31)30-12-11-19(14-30)29-23-20-13-18(28-22(20)26-15-27-23)10-7-16-5-8-17(9-6-16)24(2,3)25/h4-6,8-9,13,15,19,21,31H,1,11-12,14H2,2-3H3,(H2,26,27,28,29).
What are the key properties of 1-[3-[[6-[2-[4-(2-fluoropropan-2-yl)phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-ol?
1-[3-[[6-[2-[4-(2-fluoropropan-2-yl)phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-ol has a molecular weight of 419.50 g/mol, XLogP of 3.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-[2-[4-(2-fluoropropan-2-yl)phenyl]ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-ol is sourced from PubChem (CID 123592669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).