N-cyclopropyl-6-[3-[(cyclopropylamino)methyl]phenyl]quinazolin-4-amine;pyrazine-2-carboxylic acid

C26H26N6O2 — CID 172857134

IUPACN-cyclopropyl-6-[3-[(cyclopropylamino)methyl]phenyl]quinazolin-4-amine;pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnccn1.c1cc(CNC2CC2)cc(-c2ccc3ncnc(NC4CC4)c3c2)c1
InChIInChI=1S/C21H22N4.C5H4N2O2/c1-2-14(12-22-17-5-6-17)10-15(3-1)16-4-9-20-19(11-16)21(24-13-23-20)25-18-7-8-18;8-5(9)4-3-6-1-2-7-4/h1-4,9-11,13,17-18,22H,5-8,12H2,(H,23,24,25);1-3H,(H,8,9)
InChIKeyYWALYYQMCUFRHD-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.30
Rot. Bonds7

About N-cyclopropyl-6-[3-[(cyclopropylamino)methyl]phenyl]quinazolin-4-amine;pyrazine-2-carboxylic acid

N-cyclopropyl-6-[3-[(cyclopropylamino)methyl]phenyl]quinazolin-4-amine;pyrazine-2-carboxylic acid (PubChem CID 172857134) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is N-cyclopropyl-6-[3-[(cyclopropylamino)methyl]phenyl]quinazolin-4-amine;pyrazine-2-carboxylic acid.

Molecular Properties

Compound NameN-cyclopropyl-6-[3-[(cyclopropylamino)methyl]phenyl]quinazolin-4-amine;pyrazine-2-carboxylic acid
PubChem CID172857134
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC NameN-cyclopropyl-6-[3-[(cyclopropylamino)methyl]phenyl]quinazolin-4-amine;pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnccn1.c1cc(CNC2CC2)cc(-c2ccc3ncnc(NC4CC4)c3c2)c1
InChIInChI=1S/C21H22N4.C5H4N2O2/c1-2-14(12-22-17-5-6-17)10-15(3-1)16-4-9-20-19(11-16)21(24-13-23-20)25-18-7-8-18;8-5(9)4-3-6-1-2-7-4/h1-4,9-11,13,17-18,22H,5-8,12H2,(H,23,24,25);1-3H,(H,8,9)
InChIKeyYWALYYQMCUFRHD-UHFFFAOYSA-N
XLogP4.30
TPSA112.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-6-[3-[(cyclopropylamino)methyl]phenyl]quinazolin-4-amine;pyrazine-2-carboxylic acid?
The IUPAC name of N-cyclopropyl-6-[3-[(cyclopropylamino)methyl]phenyl]quinazolin-4-amine;pyrazine-2-carboxylic acid (CID 172857134) is N-cyclopropyl-6-[3-[(cyclopropylamino)methyl]phenyl]quinazolin-4-amine;pyrazine-2-carboxylic acid.
What is the SMILES notation for N-cyclopropyl-6-[3-[(cyclopropylamino)methyl]phenyl]quinazolin-4-amine;pyrazine-2-carboxylic acid?
The canonical SMILES for N-cyclopropyl-6-[3-[(cyclopropylamino)methyl]phenyl]quinazolin-4-amine;pyrazine-2-carboxylic acid is O=C(O)c1cnccn1.c1cc(CNC2CC2)cc(-c2ccc3ncnc(NC4CC4)c3c2)c1.
What is the InChIKey of N-cyclopropyl-6-[3-[(cyclopropylamino)methyl]phenyl]quinazolin-4-amine;pyrazine-2-carboxylic acid?
The InChIKey is YWALYYQMCUFRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4.C5H4N2O2/c1-2-14(12-22-17-5-6-17)10-15(3-1)16-4-9-20-19(11-16)21(24-13-23-20)25-18-7-8-18;8-5(9)4-3-6-1-2-7-4/h1-4,9-11,13,17-18,22H,5-8,12H2,(H,23,24,25);1-3H,(H,8,9).
What are the key properties of N-cyclopropyl-6-[3-[(cyclopropylamino)methyl]phenyl]quinazolin-4-amine;pyrazine-2-carboxylic acid?
N-cyclopropyl-6-[3-[(cyclopropylamino)methyl]phenyl]quinazolin-4-amine;pyrazine-2-carboxylic acid has a molecular weight of 454.53 g/mol, XLogP of 4.30, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-6-[3-[(cyclopropylamino)methyl]phenyl]quinazolin-4-amine;pyrazine-2-carboxylic acid is sourced from PubChem (CID 172857134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).