N-(1-cyclohexylpyrazol-4-yl)-8-(2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine

C25H25N5O — CID 158284629

IUPACN-(1-cyclohexylpyrazol-4-yl)-8-(2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine
SMILESc1cc2c(c(-c3cccc4cnc(Nc5cnn(C6CCCCC6)c5)nc34)c1)OCC2
InChIInChI=1S/C25H25N5O/c1-2-8-20(9-3-1)30-16-19(15-27-30)28-25-26-14-18-7-5-10-21(23(18)29-25)22-11-4-6-17-12-13-31-24(17)22/h4-7,10-11,14-16,20H,1-3,8-9,12-13H2,(H,26,28,29)
InChIKeyGKPYSNRSKKTCRY-UHFFFAOYSA-N
MW411.51 g/mol
LogP5.68
Rot. Bonds4

About N-(1-cyclohexylpyrazol-4-yl)-8-(2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine

N-(1-cyclohexylpyrazol-4-yl)-8-(2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine (PubChem CID 158284629) has the molecular formula C25H25N5O and a molecular weight of 411.51 g/mol. Its IUPAC name is N-(1-cyclohexylpyrazol-4-yl)-8-(2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine.

Molecular Properties

Compound NameN-(1-cyclohexylpyrazol-4-yl)-8-(2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine
PubChem CID158284629
Molecular FormulaC25H25N5O
Molecular Weight411.51 g/mol
Exact Mass411.21
IUPAC NameN-(1-cyclohexylpyrazol-4-yl)-8-(2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine
SMILESc1cc2c(c(-c3cccc4cnc(Nc5cnn(C6CCCCC6)c5)nc34)c1)OCC2
InChIInChI=1S/C25H25N5O/c1-2-8-20(9-3-1)30-16-19(15-27-30)28-25-26-14-18-7-5-10-21(23(18)29-25)22-11-4-6-17-12-13-31-24(17)22/h4-7,10-11,14-16,20H,1-3,8-9,12-13H2,(H,26,28,29)
InChIKeyGKPYSNRSKKTCRY-UHFFFAOYSA-N
XLogP5.68
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.51
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyclohexylpyrazol-4-yl)-8-(2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine?
The IUPAC name of N-(1-cyclohexylpyrazol-4-yl)-8-(2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine (CID 158284629) is N-(1-cyclohexylpyrazol-4-yl)-8-(2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine.
What is the SMILES notation for N-(1-cyclohexylpyrazol-4-yl)-8-(2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine?
The canonical SMILES for N-(1-cyclohexylpyrazol-4-yl)-8-(2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine is c1cc2c(c(-c3cccc4cnc(Nc5cnn(C6CCCCC6)c5)nc34)c1)OCC2.
What is the InChIKey of N-(1-cyclohexylpyrazol-4-yl)-8-(2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine?
The InChIKey is GKPYSNRSKKTCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O/c1-2-8-20(9-3-1)30-16-19(15-27-30)28-25-26-14-18-7-5-10-21(23(18)29-25)22-11-4-6-17-12-13-31-24(17)22/h4-7,10-11,14-16,20H,1-3,8-9,12-13H2,(H,26,28,29).
What are the key properties of N-(1-cyclohexylpyrazol-4-yl)-8-(2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine?
N-(1-cyclohexylpyrazol-4-yl)-8-(2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine has a molecular weight of 411.51 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclohexylpyrazol-4-yl)-8-(2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine is sourced from PubChem (CID 158284629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).