2,8-dimethyl-N-[(1R)-1-(3-methylphenyl)ethyl]-6-[1-(oxolan-3-yl)piperidin-4-yl]quinazolin-4-amine

C28H36N4O — CID 155521517

IUPAC2,8-dimethyl-N-[(1R)-1-(3-methylphenyl)ethyl]-6-[1-(oxolan-3-yl)piperidin-4-yl]quinazolin-4-amine
SMILESCc1cccc([C@@H](C)Nc2nc(C)nc3c(C)cc(C4CCN(C5CCOC5)CC4)cc23)c1
InChIInChI=1S/C28H36N4O/c1-18-6-5-7-23(14-18)20(3)29-28-26-16-24(15-19(2)27(26)30-21(4)31-28)22-8-11-32(12-9-22)25-10-13-33-17-25/h5-7,14-16,20,22,25H,8-13,17H2,1-4H3,(H,29,30,31)/t20-,25?/m1/s1
InChIKeyXGUXGDLUCJYPNN-VGOKPJQXSA-N
MW444.62 g/mol
LogP5.70
Rot. Bonds5

About 2,8-dimethyl-N-[(1R)-1-(3-methylphenyl)ethyl]-6-[1-(oxolan-3-yl)piperidin-4-yl]quinazolin-4-amine

2,8-dimethyl-N-[(1R)-1-(3-methylphenyl)ethyl]-6-[1-(oxolan-3-yl)piperidin-4-yl]quinazolin-4-amine (PubChem CID 155521517) has the molecular formula C28H36N4O and a molecular weight of 444.62 g/mol. Its IUPAC name is 2,8-dimethyl-N-[(1R)-1-(3-methylphenyl)ethyl]-6-[1-(oxolan-3-yl)piperidin-4-yl]quinazolin-4-amine.

Molecular Properties

Compound Name2,8-dimethyl-N-[(1R)-1-(3-methylphenyl)ethyl]-6-[1-(oxolan-3-yl)piperidin-4-yl]quinazolin-4-amine
PubChem CID155521517
Molecular FormulaC28H36N4O
Molecular Weight444.62 g/mol
Exact Mass444.29
IUPAC Name2,8-dimethyl-N-[(1R)-1-(3-methylphenyl)ethyl]-6-[1-(oxolan-3-yl)piperidin-4-yl]quinazolin-4-amine
SMILESCc1cccc([C@@H](C)Nc2nc(C)nc3c(C)cc(C4CCN(C5CCOC5)CC4)cc23)c1
InChIInChI=1S/C28H36N4O/c1-18-6-5-7-23(14-18)20(3)29-28-26-16-24(15-19(2)27(26)30-21(4)31-28)22-8-11-32(12-9-22)25-10-13-33-17-25/h5-7,14-16,20,22,25H,8-13,17H2,1-4H3,(H,29,30,31)/t20-,25?/m1/s1
InChIKeyXGUXGDLUCJYPNN-VGOKPJQXSA-N
XLogP5.70
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,8-dimethyl-N-[(1R)-1-(3-methylphenyl)ethyl]-6-[1-(oxolan-3-yl)piperidin-4-yl]quinazolin-4-amine?
The IUPAC name of 2,8-dimethyl-N-[(1R)-1-(3-methylphenyl)ethyl]-6-[1-(oxolan-3-yl)piperidin-4-yl]quinazolin-4-amine (CID 155521517) is 2,8-dimethyl-N-[(1R)-1-(3-methylphenyl)ethyl]-6-[1-(oxolan-3-yl)piperidin-4-yl]quinazolin-4-amine.
What is the SMILES notation for 2,8-dimethyl-N-[(1R)-1-(3-methylphenyl)ethyl]-6-[1-(oxolan-3-yl)piperidin-4-yl]quinazolin-4-amine?
The canonical SMILES for 2,8-dimethyl-N-[(1R)-1-(3-methylphenyl)ethyl]-6-[1-(oxolan-3-yl)piperidin-4-yl]quinazolin-4-amine is Cc1cccc([C@@H](C)Nc2nc(C)nc3c(C)cc(C4CCN(C5CCOC5)CC4)cc23)c1.
What is the InChIKey of 2,8-dimethyl-N-[(1R)-1-(3-methylphenyl)ethyl]-6-[1-(oxolan-3-yl)piperidin-4-yl]quinazolin-4-amine?
The InChIKey is XGUXGDLUCJYPNN-VGOKPJQXSA-N. The full InChI is InChI=1S/C28H36N4O/c1-18-6-5-7-23(14-18)20(3)29-28-26-16-24(15-19(2)27(26)30-21(4)31-28)22-8-11-32(12-9-22)25-10-13-33-17-25/h5-7,14-16,20,22,25H,8-13,17H2,1-4H3,(H,29,30,31)/t20-,25?/m1/s1.
What are the key properties of 2,8-dimethyl-N-[(1R)-1-(3-methylphenyl)ethyl]-6-[1-(oxolan-3-yl)piperidin-4-yl]quinazolin-4-amine?
2,8-dimethyl-N-[(1R)-1-(3-methylphenyl)ethyl]-6-[1-(oxolan-3-yl)piperidin-4-yl]quinazolin-4-amine has a molecular weight of 444.62 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethyl-N-[(1R)-1-(3-methylphenyl)ethyl]-6-[1-(oxolan-3-yl)piperidin-4-yl]quinazolin-4-amine is sourced from PubChem (CID 155521517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).