2,7-dimethyl-N-[(1R)-1-(3-methylphenyl)ethyl]-6-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine

C27H36N4 — CID 135176600

IUPAC2,7-dimethyl-N-[(1R)-1-(3-methylphenyl)ethyl]-6-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
SMILESCc1cccc([C@@H](C)Nc2nc(C)nc3cc(C)c(C4CCN(C(C)C)CC4)cc23)c1
InChIInChI=1S/C27H36N4/c1-17(2)31-12-10-22(11-13-31)24-16-25-26(15-19(24)4)29-21(6)30-27(25)28-20(5)23-9-7-8-18(3)14-23/h7-9,14-17,20,22H,10-13H2,1-6H3,(H,28,29,30)/t20-/m1/s1
InChIKeyYJRHEKNYTPWINT-HXUWFJFHSA-N
MW416.61 g/mol
LogP6.32
Rot. Bonds5

About 2,7-dimethyl-N-[(1R)-1-(3-methylphenyl)ethyl]-6-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine

2,7-dimethyl-N-[(1R)-1-(3-methylphenyl)ethyl]-6-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine (PubChem CID 135176600) has the molecular formula C27H36N4 and a molecular weight of 416.61 g/mol. Its IUPAC name is 2,7-dimethyl-N-[(1R)-1-(3-methylphenyl)ethyl]-6-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine.

Molecular Properties

Compound Name2,7-dimethyl-N-[(1R)-1-(3-methylphenyl)ethyl]-6-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
PubChem CID135176600
Molecular FormulaC27H36N4
Molecular Weight416.61 g/mol
Exact Mass416.29
IUPAC Name2,7-dimethyl-N-[(1R)-1-(3-methylphenyl)ethyl]-6-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
SMILESCc1cccc([C@@H](C)Nc2nc(C)nc3cc(C)c(C4CCN(C(C)C)CC4)cc23)c1
InChIInChI=1S/C27H36N4/c1-17(2)31-12-10-22(11-13-31)24-16-25-26(15-19(24)4)29-21(6)30-27(25)28-20(5)23-9-7-8-18(3)14-23/h7-9,14-17,20,22H,10-13H2,1-6H3,(H,28,29,30)/t20-/m1/s1
InChIKeyYJRHEKNYTPWINT-HXUWFJFHSA-N
XLogP6.32
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.61
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-N-[(1R)-1-(3-methylphenyl)ethyl]-6-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine?
The IUPAC name of 2,7-dimethyl-N-[(1R)-1-(3-methylphenyl)ethyl]-6-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine (CID 135176600) is 2,7-dimethyl-N-[(1R)-1-(3-methylphenyl)ethyl]-6-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine.
What is the SMILES notation for 2,7-dimethyl-N-[(1R)-1-(3-methylphenyl)ethyl]-6-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine?
The canonical SMILES for 2,7-dimethyl-N-[(1R)-1-(3-methylphenyl)ethyl]-6-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine is Cc1cccc([C@@H](C)Nc2nc(C)nc3cc(C)c(C4CCN(C(C)C)CC4)cc23)c1.
What is the InChIKey of 2,7-dimethyl-N-[(1R)-1-(3-methylphenyl)ethyl]-6-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine?
The InChIKey is YJRHEKNYTPWINT-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H36N4/c1-17(2)31-12-10-22(11-13-31)24-16-25-26(15-19(24)4)29-21(6)30-27(25)28-20(5)23-9-7-8-18(3)14-23/h7-9,14-17,20,22H,10-13H2,1-6H3,(H,28,29,30)/t20-/m1/s1.
What are the key properties of 2,7-dimethyl-N-[(1R)-1-(3-methylphenyl)ethyl]-6-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine?
2,7-dimethyl-N-[(1R)-1-(3-methylphenyl)ethyl]-6-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine has a molecular weight of 416.61 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-N-[(1R)-1-(3-methylphenyl)ethyl]-6-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine is sourced from PubChem (CID 135176600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).