2-cyclohexyl-7-[3-(dimethylamino)propyl]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine

C28H45N5O — CID 155558337

IUPAC2-cyclohexyl-7-[3-(dimethylamino)propyl]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
SMILESCOc1cc2c(NC3CCN(C(C)C)CC3)nc(C3CCCCC3)nc2cc1CCCN(C)C
InChIInChI=1S/C28H45N5O/c1-20(2)33-16-13-23(14-17-33)29-28-24-19-26(34-5)22(12-9-15-32(3)4)18-25(24)30-27(31-28)21-10-7-6-8-11-21/h18-21,23H,6-17H2,1-5H3,(H,29,30,31)
InChIKeyKGUAKPWBXICIMX-UHFFFAOYSA-N
MW467.70 g/mol
LogP5.47
Rot. Bonds9

About 2-cyclohexyl-7-[3-(dimethylamino)propyl]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine

2-cyclohexyl-7-[3-(dimethylamino)propyl]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine (PubChem CID 155558337) has the molecular formula C28H45N5O and a molecular weight of 467.70 g/mol. Its IUPAC name is 2-cyclohexyl-7-[3-(dimethylamino)propyl]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine.

Molecular Properties

Compound Name2-cyclohexyl-7-[3-(dimethylamino)propyl]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
PubChem CID155558337
Molecular FormulaC28H45N5O
Molecular Weight467.70 g/mol
Exact Mass467.36
IUPAC Name2-cyclohexyl-7-[3-(dimethylamino)propyl]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
SMILESCOc1cc2c(NC3CCN(C(C)C)CC3)nc(C3CCCCC3)nc2cc1CCCN(C)C
InChIInChI=1S/C28H45N5O/c1-20(2)33-16-13-23(14-17-33)29-28-24-19-26(34-5)22(12-9-15-32(3)4)18-25(24)30-27(31-28)21-10-7-6-8-11-21/h18-21,23H,6-17H2,1-5H3,(H,29,30,31)
InChIKeyKGUAKPWBXICIMX-UHFFFAOYSA-N
XLogP5.47
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.70
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-7-[3-(dimethylamino)propyl]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine?
The IUPAC name of 2-cyclohexyl-7-[3-(dimethylamino)propyl]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine (CID 155558337) is 2-cyclohexyl-7-[3-(dimethylamino)propyl]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine.
What is the SMILES notation for 2-cyclohexyl-7-[3-(dimethylamino)propyl]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine?
The canonical SMILES for 2-cyclohexyl-7-[3-(dimethylamino)propyl]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine is COc1cc2c(NC3CCN(C(C)C)CC3)nc(C3CCCCC3)nc2cc1CCCN(C)C.
What is the InChIKey of 2-cyclohexyl-7-[3-(dimethylamino)propyl]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine?
The InChIKey is KGUAKPWBXICIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N5O/c1-20(2)33-16-13-23(14-17-33)29-28-24-19-26(34-5)22(12-9-15-32(3)4)18-25(24)30-27(31-28)21-10-7-6-8-11-21/h18-21,23H,6-17H2,1-5H3,(H,29,30,31).
What are the key properties of 2-cyclohexyl-7-[3-(dimethylamino)propyl]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine?
2-cyclohexyl-7-[3-(dimethylamino)propyl]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine has a molecular weight of 467.70 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-7-[3-(dimethylamino)propyl]-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine is sourced from PubChem (CID 155558337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).