6-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-4-pyrrolidin-1-ylquinazoline

C22H32N6O2S — CID 126896112

IUPAC6-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-4-pyrrolidin-1-ylquinazoline
SMILESO=S(=O)(N1CCCCCC1)N1CCN(c2ccc3ncnc(N4CCCC4)c3c2)CC1
InChIInChI=1S/C22H32N6O2S/c29-31(30,27-11-3-1-2-4-12-27)28-15-13-25(14-16-28)19-7-8-21-20(17-19)22(24-18-23-21)26-9-5-6-10-26/h7-8,17-18H,1-6,9-16H2
InChIKeyGBLAXIWNYDBBGL-UHFFFAOYSA-N
MW444.61 g/mol
LogP2.47
Rot. Bonds4

About 6-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-4-pyrrolidin-1-ylquinazoline

6-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-4-pyrrolidin-1-ylquinazoline (PubChem CID 126896112) has the molecular formula C22H32N6O2S and a molecular weight of 444.61 g/mol. Its IUPAC name is 6-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-4-pyrrolidin-1-ylquinazoline.

Molecular Properties

Compound Name6-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-4-pyrrolidin-1-ylquinazoline
PubChem CID126896112
Molecular FormulaC22H32N6O2S
Molecular Weight444.61 g/mol
Exact Mass444.23
IUPAC Name6-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-4-pyrrolidin-1-ylquinazoline
SMILESO=S(=O)(N1CCCCCC1)N1CCN(c2ccc3ncnc(N4CCCC4)c3c2)CC1
InChIInChI=1S/C22H32N6O2S/c29-31(30,27-11-3-1-2-4-12-27)28-15-13-25(14-16-28)19-7-8-21-20(17-19)22(24-18-23-21)26-9-5-6-10-26/h7-8,17-18H,1-6,9-16H2
InChIKeyGBLAXIWNYDBBGL-UHFFFAOYSA-N
XLogP2.47
TPSA72.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

cyclopropyl-[4-(4-pyrrolidin-1-ylquinazolin-6-yl)piperazin-1-yl]methanone
CID 126896004
3-[4-(4-pyrrolidin-1-ylquinazolin-6-yl)piperazin-1-yl]pyrazine-2-carbonitrile
CID 126896066
1-[2-[4-(4-pyrrolidin-1-ylquinazolin-6-yl)piperazin-1-yl]ethyl]pyrrolidin-2-one
CID 126896197
3-[4-(4-pyrrolidin-1-ylquinazolin-6-yl)piperazine-1-carbonyl]-1H-pyridin-2-one
CID 126896027
6-[4-[(1-methylpiperidin-2-yl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylquinazoline
CID 126896083
5-[[4-(4-pyrrolidin-1-ylquinazolin-6-yl)piperazin-1-yl]methyl]-1,2-oxazole
CID 126896177
6-pyrrolidin-1-ylquinazolin-4-amine
CID 20718876
4-[[4-(4-pyrrolidin-1-ylquinazolin-6-yl)piperazin-1-yl]methyl]-1,2-oxazole
CID 126896178
(3,5-dimethyl-1H-pyrazol-4-yl)-[4-(4-pyrrolidin-1-ylquinazolin-6-yl)piperazin-1-yl]methanone
CID 126896032
7-[[4-(4-pyrrolidin-1-ylquinazolin-6-yl)piperazin-1-yl]methyl]azepan-2-one
CID 126896117
6-bromo-4-[4-(3-methylsulfonylphenyl)-1,4-diazepan-1-yl]quinazoline
CID 22031431
1-[3-[[4-(4-pyrrolidin-1-ylquinazolin-6-yl)piperazin-1-yl]methyl]piperidin-1-yl]ethanone
CID 126896189

Frequently Asked Questions

What is the IUPAC name of 6-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-4-pyrrolidin-1-ylquinazoline?
The IUPAC name of 6-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-4-pyrrolidin-1-ylquinazoline (CID 126896112) is 6-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-4-pyrrolidin-1-ylquinazoline.
What is the SMILES notation for 6-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-4-pyrrolidin-1-ylquinazoline?
The canonical SMILES for 6-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-4-pyrrolidin-1-ylquinazoline is O=S(=O)(N1CCCCCC1)N1CCN(c2ccc3ncnc(N4CCCC4)c3c2)CC1.
What is the InChIKey of 6-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-4-pyrrolidin-1-ylquinazoline?
The InChIKey is GBLAXIWNYDBBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2S/c29-31(30,27-11-3-1-2-4-12-27)28-15-13-25(14-16-28)19-7-8-21-20(17-19)22(24-18-23-21)26-9-5-6-10-26/h7-8,17-18H,1-6,9-16H2.
What are the key properties of 6-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-4-pyrrolidin-1-ylquinazoline?
6-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-4-pyrrolidin-1-ylquinazoline has a molecular weight of 444.61 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-4-pyrrolidin-1-ylquinazoline is sourced from PubChem (CID 126896112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).