[(2S)-1-[4-[2-(3-bromophenyl)ethylamino]quinazolin-2-yl]pyrrolidin-2-yl]methanol

C21H23BrN4O — CID 154488198

IUPAC[(2S)-1-[4-[2-(3-bromophenyl)ethylamino]quinazolin-2-yl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1c1nc(NCCc2cccc(Br)c2)c2ccccc2n1
InChIInChI=1S/C21H23BrN4O/c22-16-6-3-5-15(13-16)10-11-23-20-18-8-1-2-9-19(18)24-21(25-20)26-12-4-7-17(26)14-27/h1-3,5-6,8-9,13,17,27H,4,7,10-12,14H2,(H,23,24,25)/t17-/m0/s1
InChIKeyOLFRRRCQLYLTPA-KRWDZBQOSA-N
MW427.35 g/mol
LogP4.01
Rot. Bonds6

About [(2S)-1-[4-[2-(3-bromophenyl)ethylamino]quinazolin-2-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[4-[2-(3-bromophenyl)ethylamino]quinazolin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 154488198) has the molecular formula C21H23BrN4O and a molecular weight of 427.35 g/mol. Its IUPAC name is [(2S)-1-[4-[2-(3-bromophenyl)ethylamino]quinazolin-2-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[4-[2-(3-bromophenyl)ethylamino]quinazolin-2-yl]pyrrolidin-2-yl]methanol
PubChem CID154488198
Molecular FormulaC21H23BrN4O
Molecular Weight427.35 g/mol
Exact Mass426.11
IUPAC Name[(2S)-1-[4-[2-(3-bromophenyl)ethylamino]quinazolin-2-yl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1c1nc(NCCc2cccc(Br)c2)c2ccccc2n1
InChIInChI=1S/C21H23BrN4O/c22-16-6-3-5-15(13-16)10-11-23-20-18-8-1-2-9-19(18)24-21(25-20)26-12-4-7-17(26)14-27/h1-3,5-6,8-9,13,17,27H,4,7,10-12,14H2,(H,23,24,25)/t17-/m0/s1
InChIKeyOLFRRRCQLYLTPA-KRWDZBQOSA-N
XLogP4.01
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[2-(3-bromophenyl)ethylamino]quinazolin-2-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[4-[2-(3-bromophenyl)ethylamino]quinazolin-2-yl]pyrrolidin-2-yl]methanol (CID 154488198) is [(2S)-1-[4-[2-(3-bromophenyl)ethylamino]quinazolin-2-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[4-[2-(3-bromophenyl)ethylamino]quinazolin-2-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[4-[2-(3-bromophenyl)ethylamino]quinazolin-2-yl]pyrrolidin-2-yl]methanol is OC[C@@H]1CCCN1c1nc(NCCc2cccc(Br)c2)c2ccccc2n1.
What is the InChIKey of [(2S)-1-[4-[2-(3-bromophenyl)ethylamino]quinazolin-2-yl]pyrrolidin-2-yl]methanol?
The InChIKey is OLFRRRCQLYLTPA-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23BrN4O/c22-16-6-3-5-15(13-16)10-11-23-20-18-8-1-2-9-19(18)24-21(25-20)26-12-4-7-17(26)14-27/h1-3,5-6,8-9,13,17,27H,4,7,10-12,14H2,(H,23,24,25)/t17-/m0/s1.
What are the key properties of [(2S)-1-[4-[2-(3-bromophenyl)ethylamino]quinazolin-2-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[4-[2-(3-bromophenyl)ethylamino]quinazolin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 427.35 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-[2-(3-bromophenyl)ethylamino]quinazolin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 154488198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).