N-[4-[4-amino-5-(3-bicyclo[3.2.1]oct-2-enyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

C25H27N5O — CID 155309212

IUPACN-[4-[4-amino-5-(3-bicyclo[3.2.1]oct-2-enyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc(-c2c(C3=CC4CCC(C3)C4)c3c(N)ncnc3n2C)cc1
InChIInChI=1S/C25H27N5O/c1-14(2)25(31)29-19-8-6-17(7-9-19)22-20(18-11-15-4-5-16(10-15)12-18)21-23(26)27-13-28-24(21)30(22)3/h6-9,11,13,15-16H,1,4-5,10,12H2,2-3H3,(H,29,31)(H2,26,27,28)
InChIKeyONCPLKZRHACGAR-UHFFFAOYSA-N
MW413.53 g/mol
LogP4.94
Rot. Bonds4

About N-[4-[4-amino-5-(3-bicyclo[3.2.1]oct-2-enyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

N-[4-[4-amino-5-(3-bicyclo[3.2.1]oct-2-enyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (PubChem CID 155309212) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is N-[4-[4-amino-5-(3-bicyclo[3.2.1]oct-2-enyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[4-[4-amino-5-(3-bicyclo[3.2.1]oct-2-enyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
PubChem CID155309212
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC NameN-[4-[4-amino-5-(3-bicyclo[3.2.1]oct-2-enyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc(-c2c(C3=CC4CCC(C3)C4)c3c(N)ncnc3n2C)cc1
InChIInChI=1S/C25H27N5O/c1-14(2)25(31)29-19-8-6-17(7-9-19)22-20(18-11-15-4-5-16(10-15)12-18)21-23(26)27-13-28-24(21)30(22)3/h6-9,11,13,15-16H,1,4-5,10,12H2,2-3H3,(H,29,31)(H2,26,27,28)
InChIKeyONCPLKZRHACGAR-UHFFFAOYSA-N
XLogP4.94
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-[4-amino-5-(3-bicyclo[3.2.1]oct-2-enyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-5-(3-bicyclo[3.2.1]oct-2-enyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?
The IUPAC name of N-[4-[4-amino-5-(3-bicyclo[3.2.1]oct-2-enyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (CID 155309212) is N-[4-[4-amino-5-(3-bicyclo[3.2.1]oct-2-enyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[4-[4-amino-5-(3-bicyclo[3.2.1]oct-2-enyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[4-[4-amino-5-(3-bicyclo[3.2.1]oct-2-enyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-c2c(C3=CC4CCC(C3)C4)c3c(N)ncnc3n2C)cc1.
What is the InChIKey of N-[4-[4-amino-5-(3-bicyclo[3.2.1]oct-2-enyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?
The InChIKey is ONCPLKZRHACGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O/c1-14(2)25(31)29-19-8-6-17(7-9-19)22-20(18-11-15-4-5-16(10-15)12-18)21-23(26)27-13-28-24(21)30(22)3/h6-9,11,13,15-16H,1,4-5,10,12H2,2-3H3,(H,29,31)(H2,26,27,28).
What are the key properties of N-[4-[4-amino-5-(3-bicyclo[3.2.1]oct-2-enyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?
N-[4-[4-amino-5-(3-bicyclo[3.2.1]oct-2-enyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide has a molecular weight of 413.53 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-5-(3-bicyclo[3.2.1]oct-2-enyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155309212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).