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

C26H32N4O2 — CID 172789188

IUPACN-cyclopropyl-6-[3-[(cyclopropylamino)methyl]phenyl]quinazolin-4-amine;pentanoic acid
SMILESCCCCC(=O)O.c1cc(CNC2CC2)cc(-c2ccc3ncnc(NC4CC4)c3c2)c1
InChIInChI=1S/C21H22N4.C5H10O2/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;1-2-3-4-5(6)7/h1-4,9-11,13,17-18,22H,5-8,12H2,(H,23,24,25);2-4H2,1H3,(H,6,7)
InChIKeyPIBLUPNARKJCHO-UHFFFAOYSA-N
MW432.57 g/mol
LogP5.38
Rot. Bonds9

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

N-cyclopropyl-6-[3-[(cyclopropylamino)methyl]phenyl]quinazolin-4-amine;pentanoic acid (PubChem CID 172789188) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is N-cyclopropyl-6-[3-[(cyclopropylamino)methyl]phenyl]quinazolin-4-amine;pentanoic acid.

Molecular Properties

Compound NameN-cyclopropyl-6-[3-[(cyclopropylamino)methyl]phenyl]quinazolin-4-amine;pentanoic acid
PubChem CID172789188
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC NameN-cyclopropyl-6-[3-[(cyclopropylamino)methyl]phenyl]quinazolin-4-amine;pentanoic acid
SMILESCCCCC(=O)O.c1cc(CNC2CC2)cc(-c2ccc3ncnc(NC4CC4)c3c2)c1
InChIInChI=1S/C21H22N4.C5H10O2/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;1-2-3-4-5(6)7/h1-4,9-11,13,17-18,22H,5-8,12H2,(H,23,24,25);2-4H2,1H3,(H,6,7)
InChIKeyPIBLUPNARKJCHO-UHFFFAOYSA-N
XLogP5.38
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.57
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-6-[3-[(cyclopropylamino)methyl]phenyl]quinazolin-4-amine;pentanoic acid?
The IUPAC name of N-cyclopropyl-6-[3-[(cyclopropylamino)methyl]phenyl]quinazolin-4-amine;pentanoic acid (CID 172789188) is N-cyclopropyl-6-[3-[(cyclopropylamino)methyl]phenyl]quinazolin-4-amine;pentanoic acid.
What is the SMILES notation for N-cyclopropyl-6-[3-[(cyclopropylamino)methyl]phenyl]quinazolin-4-amine;pentanoic acid?
The canonical SMILES for N-cyclopropyl-6-[3-[(cyclopropylamino)methyl]phenyl]quinazolin-4-amine;pentanoic acid is CCCCC(=O)O.c1cc(CNC2CC2)cc(-c2ccc3ncnc(NC4CC4)c3c2)c1.
What is the InChIKey of N-cyclopropyl-6-[3-[(cyclopropylamino)methyl]phenyl]quinazolin-4-amine;pentanoic acid?
The InChIKey is PIBLUPNARKJCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4.C5H10O2/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;1-2-3-4-5(6)7/h1-4,9-11,13,17-18,22H,5-8,12H2,(H,23,24,25);2-4H2,1H3,(H,6,7).
What are the key properties of N-cyclopropyl-6-[3-[(cyclopropylamino)methyl]phenyl]quinazolin-4-amine;pentanoic acid?
N-cyclopropyl-6-[3-[(cyclopropylamino)methyl]phenyl]quinazolin-4-amine;pentanoic acid has a molecular weight of 432.57 g/mol, XLogP of 5.38, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-6-[3-[(cyclopropylamino)methyl]phenyl]quinazolin-4-amine;pentanoic acid is sourced from PubChem (CID 172789188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).