N-[4-[3-[(5-cyanopyrimidin-2-yl)amino]pyrrolidin-1-yl]-2-methylquinazolin-7-yl]-N-methylprop-2-enamide

C22H22N8O — CID 155582170

IUPACN-[4-[3-[(5-cyanopyrimidin-2-yl)amino]pyrrolidin-1-yl]-2-methylquinazolin-7-yl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1ccc2c(N3CCC(Nc4ncc(C#N)cn4)C3)nc(C)nc2c1
InChIInChI=1S/C22H22N8O/c1-4-20(31)29(3)17-5-6-18-19(9-17)26-14(2)27-21(18)30-8-7-16(13-30)28-22-24-11-15(10-23)12-25-22/h4-6,9,11-12,16H,1,7-8,13H2,2-3H3,(H,24,25,28)
InChIKeyBJQZLVQIOPHNAV-UHFFFAOYSA-N
MW414.47 g/mol
LogP2.44
Rot. Bonds5

About N-[4-[3-[(5-cyanopyrimidin-2-yl)amino]pyrrolidin-1-yl]-2-methylquinazolin-7-yl]-N-methylprop-2-enamide

N-[4-[3-[(5-cyanopyrimidin-2-yl)amino]pyrrolidin-1-yl]-2-methylquinazolin-7-yl]-N-methylprop-2-enamide (PubChem CID 155582170) has the molecular formula C22H22N8O and a molecular weight of 414.47 g/mol. Its IUPAC name is N-[4-[3-[(5-cyanopyrimidin-2-yl)amino]pyrrolidin-1-yl]-2-methylquinazolin-7-yl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[4-[3-[(5-cyanopyrimidin-2-yl)amino]pyrrolidin-1-yl]-2-methylquinazolin-7-yl]-N-methylprop-2-enamide
PubChem CID155582170
Molecular FormulaC22H22N8O
Molecular Weight414.47 g/mol
Exact Mass414.19
IUPAC NameN-[4-[3-[(5-cyanopyrimidin-2-yl)amino]pyrrolidin-1-yl]-2-methylquinazolin-7-yl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1ccc2c(N3CCC(Nc4ncc(C#N)cn4)C3)nc(C)nc2c1
InChIInChI=1S/C22H22N8O/c1-4-20(31)29(3)17-5-6-18-19(9-17)26-14(2)27-21(18)30-8-7-16(13-30)28-22-24-11-15(10-23)12-25-22/h4-6,9,11-12,16H,1,7-8,13H2,2-3H3,(H,24,25,28)
InChIKeyBJQZLVQIOPHNAV-UHFFFAOYSA-N
XLogP2.44
TPSA110.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(5-cyanopyrimidin-2-yl)amino]pyrrolidin-1-yl]-2-methylquinazolin-7-yl]-N-methylprop-2-enamide?
The IUPAC name of N-[4-[3-[(5-cyanopyrimidin-2-yl)amino]pyrrolidin-1-yl]-2-methylquinazolin-7-yl]-N-methylprop-2-enamide (CID 155582170) is N-[4-[3-[(5-cyanopyrimidin-2-yl)amino]pyrrolidin-1-yl]-2-methylquinazolin-7-yl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[4-[3-[(5-cyanopyrimidin-2-yl)amino]pyrrolidin-1-yl]-2-methylquinazolin-7-yl]-N-methylprop-2-enamide?
The canonical SMILES for N-[4-[3-[(5-cyanopyrimidin-2-yl)amino]pyrrolidin-1-yl]-2-methylquinazolin-7-yl]-N-methylprop-2-enamide is C=CC(=O)N(C)c1ccc2c(N3CCC(Nc4ncc(C#N)cn4)C3)nc(C)nc2c1.
What is the InChIKey of N-[4-[3-[(5-cyanopyrimidin-2-yl)amino]pyrrolidin-1-yl]-2-methylquinazolin-7-yl]-N-methylprop-2-enamide?
The InChIKey is BJQZLVQIOPHNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O/c1-4-20(31)29(3)17-5-6-18-19(9-17)26-14(2)27-21(18)30-8-7-16(13-30)28-22-24-11-15(10-23)12-25-22/h4-6,9,11-12,16H,1,7-8,13H2,2-3H3,(H,24,25,28).
What are the key properties of N-[4-[3-[(5-cyanopyrimidin-2-yl)amino]pyrrolidin-1-yl]-2-methylquinazolin-7-yl]-N-methylprop-2-enamide?
N-[4-[3-[(5-cyanopyrimidin-2-yl)amino]pyrrolidin-1-yl]-2-methylquinazolin-7-yl]-N-methylprop-2-enamide has a molecular weight of 414.47 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(5-cyanopyrimidin-2-yl)amino]pyrrolidin-1-yl]-2-methylquinazolin-7-yl]-N-methylprop-2-enamide is sourced from PubChem (CID 155582170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).