3-[1-cyclohexyl-4-[cyclohexyl(1H-pyrazol-4-ylmethyl)amino]butyl]-6-phenoxy-4H-quinazolin-2-amine

C34H46N6O — CID 91506056

IUPAC3-[1-cyclohexyl-4-[cyclohexyl(1H-pyrazol-4-ylmethyl)amino]butyl]-6-phenoxy-4H-quinazolin-2-amine
SMILESNC1=Nc2ccc(Oc3ccccc3)cc2CN1C(CCCN(Cc1cn[nH]c1)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C34H46N6O/c35-34-38-32-19-18-31(41-30-15-8-3-9-16-30)21-28(32)25-40(34)33(27-11-4-1-5-12-27)17-10-20-39(24-26-22-36-37-23-26)29-13-6-2-7-14-29/h3,8-9,15-16,18-19,21-23,27,29,33H,1-2,4-7,10-14,17,20,24-25H2,(H2,35,38)(H,36,37)
InChIKeyKAUDLRCGXARMGS-UHFFFAOYSA-N
MW554.78 g/mol
LogP7.53
Rot. Bonds11

About 3-[1-cyclohexyl-4-[cyclohexyl(1H-pyrazol-4-ylmethyl)amino]butyl]-6-phenoxy-4H-quinazolin-2-amine

3-[1-cyclohexyl-4-[cyclohexyl(1H-pyrazol-4-ylmethyl)amino]butyl]-6-phenoxy-4H-quinazolin-2-amine (PubChem CID 91506056) has the molecular formula C34H46N6O and a molecular weight of 554.78 g/mol. Its IUPAC name is 3-[1-cyclohexyl-4-[cyclohexyl(1H-pyrazol-4-ylmethyl)amino]butyl]-6-phenoxy-4H-quinazolin-2-amine.

Molecular Properties

Compound Name3-[1-cyclohexyl-4-[cyclohexyl(1H-pyrazol-4-ylmethyl)amino]butyl]-6-phenoxy-4H-quinazolin-2-amine
PubChem CID91506056
Molecular FormulaC34H46N6O
Molecular Weight554.78 g/mol
Exact Mass554.37
IUPAC Name3-[1-cyclohexyl-4-[cyclohexyl(1H-pyrazol-4-ylmethyl)amino]butyl]-6-phenoxy-4H-quinazolin-2-amine
SMILESNC1=Nc2ccc(Oc3ccccc3)cc2CN1C(CCCN(Cc1cn[nH]c1)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C34H46N6O/c35-34-38-32-19-18-31(41-30-15-8-3-9-16-30)21-28(32)25-40(34)33(27-11-4-1-5-12-27)17-10-20-39(24-26-22-36-37-23-26)29-13-6-2-7-14-29/h3,8-9,15-16,18-19,21-23,27,29,33H,1-2,4-7,10-14,17,20,24-25H2,(H2,35,38)(H,36,37)
InChIKeyKAUDLRCGXARMGS-UHFFFAOYSA-N
XLogP7.53
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.78
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-cyclohexyl-4-[cyclohexyl(1H-pyrazol-4-ylmethyl)amino]butyl]-6-phenoxy-4H-quinazolin-2-amine?
The IUPAC name of 3-[1-cyclohexyl-4-[cyclohexyl(1H-pyrazol-4-ylmethyl)amino]butyl]-6-phenoxy-4H-quinazolin-2-amine (CID 91506056) is 3-[1-cyclohexyl-4-[cyclohexyl(1H-pyrazol-4-ylmethyl)amino]butyl]-6-phenoxy-4H-quinazolin-2-amine.
What is the SMILES notation for 3-[1-cyclohexyl-4-[cyclohexyl(1H-pyrazol-4-ylmethyl)amino]butyl]-6-phenoxy-4H-quinazolin-2-amine?
The canonical SMILES for 3-[1-cyclohexyl-4-[cyclohexyl(1H-pyrazol-4-ylmethyl)amino]butyl]-6-phenoxy-4H-quinazolin-2-amine is NC1=Nc2ccc(Oc3ccccc3)cc2CN1C(CCCN(Cc1cn[nH]c1)C1CCCCC1)C1CCCCC1.
What is the InChIKey of 3-[1-cyclohexyl-4-[cyclohexyl(1H-pyrazol-4-ylmethyl)amino]butyl]-6-phenoxy-4H-quinazolin-2-amine?
The InChIKey is KAUDLRCGXARMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N6O/c35-34-38-32-19-18-31(41-30-15-8-3-9-16-30)21-28(32)25-40(34)33(27-11-4-1-5-12-27)17-10-20-39(24-26-22-36-37-23-26)29-13-6-2-7-14-29/h3,8-9,15-16,18-19,21-23,27,29,33H,1-2,4-7,10-14,17,20,24-25H2,(H2,35,38)(H,36,37).
What are the key properties of 3-[1-cyclohexyl-4-[cyclohexyl(1H-pyrazol-4-ylmethyl)amino]butyl]-6-phenoxy-4H-quinazolin-2-amine?
3-[1-cyclohexyl-4-[cyclohexyl(1H-pyrazol-4-ylmethyl)amino]butyl]-6-phenoxy-4H-quinazolin-2-amine has a molecular weight of 554.78 g/mol, XLogP of 7.53, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-cyclohexyl-4-[cyclohexyl(1H-pyrazol-4-ylmethyl)amino]butyl]-6-phenoxy-4H-quinazolin-2-amine is sourced from PubChem (CID 91506056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).