N-[4-[4-amino-5-(2-fluorocyclohexen-1-yl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide;pyrrolidine-1-carbaldehyde

C28H33FN6O2 — CID 155722947

IUPACN-[4-[4-amino-5-(2-fluorocyclohexen-1-yl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide;pyrrolidine-1-carbaldehyde
SMILESC=C(C)C(=O)Nc1ccc(-c2c(C3=C(F)CCCC3)c3c(N)ncnc3n2C)cc1.O=CN1CCCC1
InChIInChI=1S/C23H24FN5O.C5H9NO/c1-13(2)23(30)28-15-10-8-14(9-11-15)20-18(16-6-4-5-7-17(16)24)19-21(25)26-12-27-22(19)29(20)3;7-5-6-3-1-2-4-6/h8-12H,1,4-7H2,2-3H3,(H,28,30)(H2,25,26,27);5H,1-4H2
InChIKeyVSQPMCPKUYBICL-UHFFFAOYSA-N
MW504.61 g/mol
LogP5.23
Rot. Bonds5

About N-[4-[4-amino-5-(2-fluorocyclohexen-1-yl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide;pyrrolidine-1-carbaldehyde

N-[4-[4-amino-5-(2-fluorocyclohexen-1-yl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide;pyrrolidine-1-carbaldehyde (PubChem CID 155722947) has the molecular formula C28H33FN6O2 and a molecular weight of 504.61 g/mol. Its IUPAC name is N-[4-[4-amino-5-(2-fluorocyclohexen-1-yl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide;pyrrolidine-1-carbaldehyde.

Molecular Properties

Compound NameN-[4-[4-amino-5-(2-fluorocyclohexen-1-yl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide;pyrrolidine-1-carbaldehyde
PubChem CID155722947
Molecular FormulaC28H33FN6O2
Molecular Weight504.61 g/mol
Exact Mass504.26
IUPAC NameN-[4-[4-amino-5-(2-fluorocyclohexen-1-yl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide;pyrrolidine-1-carbaldehyde
SMILESC=C(C)C(=O)Nc1ccc(-c2c(C3=C(F)CCCC3)c3c(N)ncnc3n2C)cc1.O=CN1CCCC1
InChIInChI=1S/C23H24FN5O.C5H9NO/c1-13(2)23(30)28-15-10-8-14(9-11-15)20-18(16-6-4-5-7-17(16)24)19-21(25)26-12-27-22(19)29(20)3;7-5-6-3-1-2-4-6/h8-12H,1,4-7H2,2-3H3,(H,28,30)(H2,25,26,27);5H,1-4H2
InChIKeyVSQPMCPKUYBICL-UHFFFAOYSA-N
XLogP5.23
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.61
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-[4-amino-5-(2-fluorocyclohexen-1-yl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide;pyrrolidine-1-carbaldehyde 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 N-[4-[4-amino-5-(2-fluorocyclohexen-1-yl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide;pyrrolidine-1-carbaldehyde?
The IUPAC name of N-[4-[4-amino-5-(2-fluorocyclohexen-1-yl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide;pyrrolidine-1-carbaldehyde (CID 155722947) is N-[4-[4-amino-5-(2-fluorocyclohexen-1-yl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide;pyrrolidine-1-carbaldehyde.
What is the SMILES notation for N-[4-[4-amino-5-(2-fluorocyclohexen-1-yl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide;pyrrolidine-1-carbaldehyde?
The canonical SMILES for N-[4-[4-amino-5-(2-fluorocyclohexen-1-yl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide;pyrrolidine-1-carbaldehyde is C=C(C)C(=O)Nc1ccc(-c2c(C3=C(F)CCCC3)c3c(N)ncnc3n2C)cc1.O=CN1CCCC1.
What is the InChIKey of N-[4-[4-amino-5-(2-fluorocyclohexen-1-yl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide;pyrrolidine-1-carbaldehyde?
The InChIKey is VSQPMCPKUYBICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O.C5H9NO/c1-13(2)23(30)28-15-10-8-14(9-11-15)20-18(16-6-4-5-7-17(16)24)19-21(25)26-12-27-22(19)29(20)3;7-5-6-3-1-2-4-6/h8-12H,1,4-7H2,2-3H3,(H,28,30)(H2,25,26,27);5H,1-4H2.
What are the key properties of N-[4-[4-amino-5-(2-fluorocyclohexen-1-yl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide;pyrrolidine-1-carbaldehyde?
N-[4-[4-amino-5-(2-fluorocyclohexen-1-yl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide;pyrrolidine-1-carbaldehyde has a molecular weight of 504.61 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-5-(2-fluorocyclohexen-1-yl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide;pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 155722947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).