2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)piperidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile

C26H28N6O3 — CID 155558733

IUPAC2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)piperidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile
SMILESCOc1ncc(-c2ccc3ncnc(N[C@H]4CCCN(C(=O)C5CCOCC5)C4)c3c2)cc1C#N
InChIInChI=1S/C26H28N6O3/c1-34-25-19(13-27)11-20(14-28-25)18-4-5-23-22(12-18)24(30-16-29-23)31-21-3-2-8-32(15-21)26(33)17-6-9-35-10-7-17/h4-5,11-12,14,16-17,21H,2-3,6-10,15H2,1H3,(H,29,30,31)/t21-/m0/s1
InChIKeyDKGMYIPJTHFLBI-NRFANRHFSA-N
MW472.55 g/mol
LogP3.40
Rot. Bonds5

About 2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)piperidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile

2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)piperidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile (PubChem CID 155558733) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is 2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)piperidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)piperidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile
PubChem CID155558733
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Name2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)piperidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile
SMILESCOc1ncc(-c2ccc3ncnc(N[C@H]4CCCN(C(=O)C5CCOCC5)C4)c3c2)cc1C#N
InChIInChI=1S/C26H28N6O3/c1-34-25-19(13-27)11-20(14-28-25)18-4-5-23-22(12-18)24(30-16-29-23)31-21-3-2-8-32(15-21)26(33)17-6-9-35-10-7-17/h4-5,11-12,14,16-17,21H,2-3,6-10,15H2,1H3,(H,29,30,31)/t21-/m0/s1
InChIKeyDKGMYIPJTHFLBI-NRFANRHFSA-N
XLogP3.40
TPSA113.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)piperidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)piperidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile (CID 155558733) is 2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)piperidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)piperidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)piperidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile is COc1ncc(-c2ccc3ncnc(N[C@H]4CCCN(C(=O)C5CCOCC5)C4)c3c2)cc1C#N.
What is the InChIKey of 2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)piperidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile?
The InChIKey is DKGMYIPJTHFLBI-NRFANRHFSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-34-25-19(13-27)11-20(14-28-25)18-4-5-23-22(12-18)24(30-16-29-23)31-21-3-2-8-32(15-21)26(33)17-6-9-35-10-7-17/h4-5,11-12,14,16-17,21H,2-3,6-10,15H2,1H3,(H,29,30,31)/t21-/m0/s1.
What are the key properties of 2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)piperidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile?
2-methoxy-5-[4-[[(3S)-1-(oxane-4-carbonyl)piperidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile has a molecular weight of 472.55 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 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)piperidin-3-yl]amino]quinazolin-6-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 155558733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).