2-methoxy-5-[4-[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxyquinazolin-6-yl]pyridine-3-carbonitrile

C25H25N5O4 — CID 155554616

IUPAC2-methoxy-5-[4-[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxyquinazolin-6-yl]pyridine-3-carbonitrile
SMILESCOc1ncc(-c2ccc3ncnc(O[C@H]4CCN(C(=O)C5CCOCC5)C4)c3c2)cc1C#N
InChIInChI=1S/C25H25N5O4/c1-32-23-18(12-26)10-19(13-27-23)17-2-3-22-21(11-17)24(29-15-28-22)34-20-4-7-30(14-20)25(31)16-5-8-33-9-6-16/h2-3,10-11,13,15-16,20H,4-9,14H2,1H3/t20-/m0/s1
InChIKeyCLHYSZTZEQJHBK-FQEVSTJZSA-N
MW459.51 g/mol
LogP2.98
Rot. Bonds5

About 2-methoxy-5-[4-[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxyquinazolin-6-yl]pyridine-3-carbonitrile

2-methoxy-5-[4-[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxyquinazolin-6-yl]pyridine-3-carbonitrile (PubChem CID 155554616) has the molecular formula C25H25N5O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is 2-methoxy-5-[4-[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxyquinazolin-6-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-methoxy-5-[4-[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxyquinazolin-6-yl]pyridine-3-carbonitrile
PubChem CID155554616
Molecular FormulaC25H25N5O4
Molecular Weight459.51 g/mol
Exact Mass459.19
IUPAC Name2-methoxy-5-[4-[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxyquinazolin-6-yl]pyridine-3-carbonitrile
SMILESCOc1ncc(-c2ccc3ncnc(O[C@H]4CCN(C(=O)C5CCOCC5)C4)c3c2)cc1C#N
InChIInChI=1S/C25H25N5O4/c1-32-23-18(12-26)10-19(13-27-23)17-2-3-22-21(11-17)24(29-15-28-22)34-20-4-7-30(14-20)25(31)16-5-8-33-9-6-16/h2-3,10-11,13,15-16,20H,4-9,14H2,1H3/t20-/m0/s1
InChIKeyCLHYSZTZEQJHBK-FQEVSTJZSA-N
XLogP2.98
TPSA110.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-{4-[3-(4-Acetylpiperazine-1-Carbonyl)phenyl]quinazolin-6-Yl}-2-Methoxypyridine-3-Carbonitrile
CID 86732669
8-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-methyl-1-[(3S)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one
CID 118498935
8-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-3-methyl-1-[(3R)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one
CID 118502919
N-[2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]-3-pyridinyl]methanesulfonamide
CID 155551961
(S)-(3-((6-(6-Methoxy-5-methylpyridin-3-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)oxy)pyrrolidin-1-yl)(tetrahydro-2H-pyran-4-yl)methanone
CID 56599298
2-Methoxy-5-[4-[3-(4-methylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl]pyridine-3-carbonitrile
CID 71548719
2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile
CID 141419885
[(3S)-3-[[6-(6-methoxy-5-nitro-3-pyridinyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 141419888
tert-butyl (3S)-3-[[6-(5-cyano-6-methoxy-3-pyridinyl)quinazolin-4-yl]amino]pyrrolidine-1-carboxylate
CID 145967866
5-[4-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]-2-methoxypyridine-3-carbonitrile
CID 145970638
[(3S)-3-[[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 145987952
N-hydroxy-4-[6-(6-methoxy-3-pyridinyl)-4-methylquinazolin-8-yl]oxybutanamide
CID 155561330

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[4-[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxyquinazolin-6-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-methoxy-5-[4-[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxyquinazolin-6-yl]pyridine-3-carbonitrile (CID 155554616) is 2-methoxy-5-[4-[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxyquinazolin-6-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-methoxy-5-[4-[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxyquinazolin-6-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-methoxy-5-[4-[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxyquinazolin-6-yl]pyridine-3-carbonitrile is COc1ncc(-c2ccc3ncnc(O[C@H]4CCN(C(=O)C5CCOCC5)C4)c3c2)cc1C#N.
What is the InChIKey of 2-methoxy-5-[4-[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxyquinazolin-6-yl]pyridine-3-carbonitrile?
The InChIKey is CLHYSZTZEQJHBK-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H25N5O4/c1-32-23-18(12-26)10-19(13-27-23)17-2-3-22-21(11-17)24(29-15-28-22)34-20-4-7-30(14-20)25(31)16-5-8-33-9-6-16/h2-3,10-11,13,15-16,20H,4-9,14H2,1H3/t20-/m0/s1.
What are the key properties of 2-methoxy-5-[4-[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxyquinazolin-6-yl]pyridine-3-carbonitrile?
2-methoxy-5-[4-[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxyquinazolin-6-yl]pyridine-3-carbonitrile has a molecular weight of 459.51 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[4-[(3S)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxyquinazolin-6-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 155554616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).