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

C21H23ClN4O — CID 155527071

IUPAC[(2S)-1-[4-[2-(4-chlorophenyl)ethylamino]quinazolin-2-yl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1c1nc(NCCc2ccc(Cl)cc2)c2ccccc2n1
InChIInChI=1S/C21H23ClN4O/c22-16-9-7-15(8-10-16)11-12-23-20-18-5-1-2-6-19(18)24-21(25-20)26-13-3-4-17(26)14-27/h1-2,5-10,17,27H,3-4,11-14H2,(H,23,24,25)/t17-/m0/s1
InChIKeyWDQGTZOJYMZZJL-KRWDZBQOSA-N
MW382.90 g/mol
LogP3.90
Rot. Bonds6

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

[(2S)-1-[4-[2-(4-chlorophenyl)ethylamino]quinazolin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 155527071) has the molecular formula C21H23ClN4O and a molecular weight of 382.90 g/mol. Its IUPAC name is [(2S)-1-[4-[2-(4-chlorophenyl)ethylamino]quinazolin-2-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[4-[2-(4-chlorophenyl)ethylamino]quinazolin-2-yl]pyrrolidin-2-yl]methanol
PubChem CID155527071
Molecular FormulaC21H23ClN4O
Molecular Weight382.90 g/mol
Exact Mass382.16
IUPAC Name[(2S)-1-[4-[2-(4-chlorophenyl)ethylamino]quinazolin-2-yl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1c1nc(NCCc2ccc(Cl)cc2)c2ccccc2n1
InChIInChI=1S/C21H23ClN4O/c22-16-9-7-15(8-10-16)11-12-23-20-18-5-1-2-6-19(18)24-21(25-20)26-13-3-4-17(26)14-27/h1-2,5-10,17,27H,3-4,11-14H2,(H,23,24,25)/t17-/m0/s1
InChIKeyWDQGTZOJYMZZJL-KRWDZBQOSA-N
XLogP3.90
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.90
LogP ≤ 53.90
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-(4-chlorophenyl)ethylamino]quinazolin-2-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[4-[2-(4-chlorophenyl)ethylamino]quinazolin-2-yl]pyrrolidin-2-yl]methanol (CID 155527071) is [(2S)-1-[4-[2-(4-chlorophenyl)ethylamino]quinazolin-2-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[4-[2-(4-chlorophenyl)ethylamino]quinazolin-2-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[4-[2-(4-chlorophenyl)ethylamino]quinazolin-2-yl]pyrrolidin-2-yl]methanol is OC[C@@H]1CCCN1c1nc(NCCc2ccc(Cl)cc2)c2ccccc2n1.
What is the InChIKey of [(2S)-1-[4-[2-(4-chlorophenyl)ethylamino]quinazolin-2-yl]pyrrolidin-2-yl]methanol?
The InChIKey is WDQGTZOJYMZZJL-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23ClN4O/c22-16-9-7-15(8-10-16)11-12-23-20-18-5-1-2-6-19(18)24-21(25-20)26-13-3-4-17(26)14-27/h1-2,5-10,17,27H,3-4,11-14H2,(H,23,24,25)/t17-/m0/s1.
What are the key properties of [(2S)-1-[4-[2-(4-chlorophenyl)ethylamino]quinazolin-2-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[4-[2-(4-chlorophenyl)ethylamino]quinazolin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 382.90 g/mol, XLogP of 3.90, 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-(4-chlorophenyl)ethylamino]quinazolin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 155527071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).