(6R)-2-(azepan-1-yl)-7-[2-(dimethylamino)ethyl]-6-(methoxymethyl)-N-(1-propan-2-ylpiperidin-4-yl)-5,6-dihydroquinazolin-4-amine

C28H48N6O — CID 170125161

IUPAC(6R)-2-(azepan-1-yl)-7-[2-(dimethylamino)ethyl]-6-(methoxymethyl)-N-(1-propan-2-ylpiperidin-4-yl)-5,6-dihydroquinazolin-4-amine
SMILESCOC[C@@H]1Cc2c(nc(N3CCCCCC3)nc2NC2CCN(C(C)C)CC2)C=C1CCN(C)C
InChIInChI=1S/C28H48N6O/c1-21(2)33-16-11-24(12-17-33)29-27-25-18-23(20-35-5)22(10-15-32(3)4)19-26(25)30-28(31-27)34-13-8-6-7-9-14-34/h19,21,23-24H,6-18,20H2,1-5H3,(H,29,30,31)/t23-/m0/s1
InChIKeyHFECKMFUUWMQIJ-QHCPKHFHSA-N
MW484.73 g/mol
LogP4.30
Rot. Bonds9

About (6R)-2-(azepan-1-yl)-7-[2-(dimethylamino)ethyl]-6-(methoxymethyl)-N-(1-propan-2-ylpiperidin-4-yl)-5,6-dihydroquinazolin-4-amine

(6R)-2-(azepan-1-yl)-7-[2-(dimethylamino)ethyl]-6-(methoxymethyl)-N-(1-propan-2-ylpiperidin-4-yl)-5,6-dihydroquinazolin-4-amine (PubChem CID 170125161) has the molecular formula C28H48N6O and a molecular weight of 484.73 g/mol. Its IUPAC name is (6R)-2-(azepan-1-yl)-7-[2-(dimethylamino)ethyl]-6-(methoxymethyl)-N-(1-propan-2-ylpiperidin-4-yl)-5,6-dihydroquinazolin-4-amine.

Molecular Properties

Compound Name(6R)-2-(azepan-1-yl)-7-[2-(dimethylamino)ethyl]-6-(methoxymethyl)-N-(1-propan-2-ylpiperidin-4-yl)-5,6-dihydroquinazolin-4-amine
PubChem CID170125161
Molecular FormulaC28H48N6O
Molecular Weight484.73 g/mol
Exact Mass484.39
IUPAC Name(6R)-2-(azepan-1-yl)-7-[2-(dimethylamino)ethyl]-6-(methoxymethyl)-N-(1-propan-2-ylpiperidin-4-yl)-5,6-dihydroquinazolin-4-amine
SMILESCOC[C@@H]1Cc2c(nc(N3CCCCCC3)nc2NC2CCN(C(C)C)CC2)C=C1CCN(C)C
InChIInChI=1S/C28H48N6O/c1-21(2)33-16-11-24(12-17-33)29-27-25-18-23(20-35-5)22(10-15-32(3)4)19-26(25)30-28(31-27)34-13-8-6-7-9-14-34/h19,21,23-24H,6-18,20H2,1-5H3,(H,29,30,31)/t23-/m0/s1
InChIKeyHFECKMFUUWMQIJ-QHCPKHFHSA-N
XLogP4.30
TPSA56.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.73
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (6R)-2-(azepan-1-yl)-7-[2-(dimethylamino)ethyl]-6-(methoxymethyl)-N-(1-propan-2-ylpiperidin-4-yl)-5,6-dihydroquinazolin-4-amine?
The IUPAC name of (6R)-2-(azepan-1-yl)-7-[2-(dimethylamino)ethyl]-6-(methoxymethyl)-N-(1-propan-2-ylpiperidin-4-yl)-5,6-dihydroquinazolin-4-amine (CID 170125161) is (6R)-2-(azepan-1-yl)-7-[2-(dimethylamino)ethyl]-6-(methoxymethyl)-N-(1-propan-2-ylpiperidin-4-yl)-5,6-dihydroquinazolin-4-amine.
What is the SMILES notation for (6R)-2-(azepan-1-yl)-7-[2-(dimethylamino)ethyl]-6-(methoxymethyl)-N-(1-propan-2-ylpiperidin-4-yl)-5,6-dihydroquinazolin-4-amine?
The canonical SMILES for (6R)-2-(azepan-1-yl)-7-[2-(dimethylamino)ethyl]-6-(methoxymethyl)-N-(1-propan-2-ylpiperidin-4-yl)-5,6-dihydroquinazolin-4-amine is COC[C@@H]1Cc2c(nc(N3CCCCCC3)nc2NC2CCN(C(C)C)CC2)C=C1CCN(C)C.
What is the InChIKey of (6R)-2-(azepan-1-yl)-7-[2-(dimethylamino)ethyl]-6-(methoxymethyl)-N-(1-propan-2-ylpiperidin-4-yl)-5,6-dihydroquinazolin-4-amine?
The InChIKey is HFECKMFUUWMQIJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H48N6O/c1-21(2)33-16-11-24(12-17-33)29-27-25-18-23(20-35-5)22(10-15-32(3)4)19-26(25)30-28(31-27)34-13-8-6-7-9-14-34/h19,21,23-24H,6-18,20H2,1-5H3,(H,29,30,31)/t23-/m0/s1.
What are the key properties of (6R)-2-(azepan-1-yl)-7-[2-(dimethylamino)ethyl]-6-(methoxymethyl)-N-(1-propan-2-ylpiperidin-4-yl)-5,6-dihydroquinazolin-4-amine?
(6R)-2-(azepan-1-yl)-7-[2-(dimethylamino)ethyl]-6-(methoxymethyl)-N-(1-propan-2-ylpiperidin-4-yl)-5,6-dihydroquinazolin-4-amine has a molecular weight of 484.73 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-(azepan-1-yl)-7-[2-(dimethylamino)ethyl]-6-(methoxymethyl)-N-(1-propan-2-ylpiperidin-4-yl)-5,6-dihydroquinazolin-4-amine is sourced from PubChem (CID 170125161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).