4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylquinazolin-7-yl]oxymethyl]benzonitrile

C22H22N4O2 — CID 18452851

IUPAC4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylquinazolin-7-yl]oxymethyl]benzonitrile
SMILESCc1nc(N2CCC[C@H]2CO)c2ccc(OCc3ccc(C#N)cc3)cc2n1
InChIInChI=1S/C22H22N4O2/c1-15-24-21-11-19(28-14-17-6-4-16(12-23)5-7-17)8-9-20(21)22(25-15)26-10-2-3-18(26)13-27/h4-9,11,18,27H,2-3,10,13-14H2,1H3/t18-/m0/s1
InChIKeyAFJZGVQCPNUQBE-SFHVURJKSA-N
MW374.44 g/mol
LogP3.35
Rot. Bonds5

About 4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylquinazolin-7-yl]oxymethyl]benzonitrile

4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylquinazolin-7-yl]oxymethyl]benzonitrile (PubChem CID 18452851) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylquinazolin-7-yl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylquinazolin-7-yl]oxymethyl]benzonitrile
PubChem CID18452851
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylquinazolin-7-yl]oxymethyl]benzonitrile
SMILESCc1nc(N2CCC[C@H]2CO)c2ccc(OCc3ccc(C#N)cc3)cc2n1
InChIInChI=1S/C22H22N4O2/c1-15-24-21-11-19(28-14-17-6-4-16(12-23)5-7-17)8-9-20(21)22(25-15)26-10-2-3-18(26)13-27/h4-9,11,18,27H,2-3,10,13-14H2,1H3/t18-/m0/s1
InChIKeyAFJZGVQCPNUQBE-SFHVURJKSA-N
XLogP3.35
TPSA82.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylquinazolin-7-yl]oxymethyl]benzonitrile with MolForge

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Related Compounds

[1-[7-(cyclopropylmethoxy)-2-methylquinazolin-4-yl]pyrrolidin-2-yl]methanol
CID 18452846
4-[[4-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylquinazolin-7-yl]oxymethyl]benzonitrile;hydrochloride
CID 69459638
[1-(2-chloro-7-methylquinazolin-4-yl)pyrrolidin-2-yl]methanol;ethane
CID 142498271
[(2S)-1-[2-methyl-7-(pyridin-3-ylmethoxy)quinolin-4-yl]pyrrolidin-2-yl]methanol
CID 69288728
4-[[4-[(3S)-3-(2-hydroxyethoxy)pyrrolidin-1-yl]-2-methylquinolin-7-yl]oxymethyl]benzonitrile
CID 69288068
4-[[4-[(3S)-3-methoxypyrrolidin-1-yl]-2-methylquinolin-7-yl]oxymethyl]benzonitrile
CID 10177357
4-[[4-(3-methoxypyrrolidin-1-yl)-2-methylquinolin-7-yl]oxymethyl]benzonitrile;hydrochloride
CID 22641344
1-(2-methyl-7-phenylmethoxyquinazolin-4-yl)pyrrolidin-3-ol
CID 18452845
4-[[2-methyl-4-(3-pyridin-4-ylpyrrolidin-1-yl)quinolin-7-yl]oxymethyl]benzonitrile
CID 22641484
4-[[4-[3-(3-methoxypropoxy)pyrrolidin-1-yl]-2-methylquinolin-7-yl]oxymethyl]benzonitrile;hydrochloride
CID 22641379
4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]benzonitrile
CID 78942373
4-[(4-cyanophenoxy)methyl]benzonitrile
CID 7894350

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylquinazolin-7-yl]oxymethyl]benzonitrile?
The IUPAC name of 4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylquinazolin-7-yl]oxymethyl]benzonitrile (CID 18452851) is 4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylquinazolin-7-yl]oxymethyl]benzonitrile.
What is the SMILES notation for 4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylquinazolin-7-yl]oxymethyl]benzonitrile?
The canonical SMILES for 4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylquinazolin-7-yl]oxymethyl]benzonitrile is Cc1nc(N2CCC[C@H]2CO)c2ccc(OCc3ccc(C#N)cc3)cc2n1.
What is the InChIKey of 4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylquinazolin-7-yl]oxymethyl]benzonitrile?
The InChIKey is AFJZGVQCPNUQBE-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-15-24-21-11-19(28-14-17-6-4-16(12-23)5-7-17)8-9-20(21)22(25-15)26-10-2-3-18(26)13-27/h4-9,11,18,27H,2-3,10,13-14H2,1H3/t18-/m0/s1.
What are the key properties of 4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylquinazolin-7-yl]oxymethyl]benzonitrile?
4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylquinazolin-7-yl]oxymethyl]benzonitrile has a molecular weight of 374.44 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylquinazolin-7-yl]oxymethyl]benzonitrile is sourced from PubChem (CID 18452851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).