5-[4-[[(3S)-1-(3-bromopropanoyl)piperidin-3-yl]amino]quinazolin-6-yl]-2-methoxypyridine-3-carbonitrile

C23H23BrN6O2 — CID 155552139

IUPAC5-[4-[[(3S)-1-(3-bromopropanoyl)piperidin-3-yl]amino]quinazolin-6-yl]-2-methoxypyridine-3-carbonitrile
SMILESCOc1ncc(-c2ccc3ncnc(N[C@H]4CCCN(C(=O)CCBr)C4)c3c2)cc1C#N
InChIInChI=1S/C23H23BrN6O2/c1-32-23-16(11-25)9-17(12-26-23)15-4-5-20-19(10-15)22(28-14-27-20)29-18-3-2-8-30(13-18)21(31)6-7-24/h4-5,9-10,12,14,18H,2-3,6-8,13H2,1H3,(H,27,28,29)/t18-/m0/s1
InChIKeyPCDNLPUURWGHBR-SFHVURJKSA-N
MW495.38 g/mol
LogP3.76
Rot. Bonds6

About 5-[4-[[(3S)-1-(3-bromopropanoyl)piperidin-3-yl]amino]quinazolin-6-yl]-2-methoxypyridine-3-carbonitrile

5-[4-[[(3S)-1-(3-bromopropanoyl)piperidin-3-yl]amino]quinazolin-6-yl]-2-methoxypyridine-3-carbonitrile (PubChem CID 155552139) has the molecular formula C23H23BrN6O2 and a molecular weight of 495.38 g/mol. Its IUPAC name is 5-[4-[[(3S)-1-(3-bromopropanoyl)piperidin-3-yl]amino]quinazolin-6-yl]-2-methoxypyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[4-[[(3S)-1-(3-bromopropanoyl)piperidin-3-yl]amino]quinazolin-6-yl]-2-methoxypyridine-3-carbonitrile
PubChem CID155552139
Molecular FormulaC23H23BrN6O2
Molecular Weight495.38 g/mol
Exact Mass494.11
IUPAC Name5-[4-[[(3S)-1-(3-bromopropanoyl)piperidin-3-yl]amino]quinazolin-6-yl]-2-methoxypyridine-3-carbonitrile
SMILESCOc1ncc(-c2ccc3ncnc(N[C@H]4CCCN(C(=O)CCBr)C4)c3c2)cc1C#N
InChIInChI=1S/C23H23BrN6O2/c1-32-23-16(11-25)9-17(12-26-23)15-4-5-20-19(10-15)22(28-14-27-20)29-18-3-2-8-30(13-18)21(31)6-7-24/h4-5,9-10,12,14,18H,2-3,6-8,13H2,1H3,(H,27,28,29)/t18-/m0/s1
InChIKeyPCDNLPUURWGHBR-SFHVURJKSA-N
XLogP3.76
TPSA104.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.38
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(3S)-1-(3-bromopropanoyl)piperidin-3-yl]amino]quinazolin-6-yl]-2-methoxypyridine-3-carbonitrile?
The IUPAC name of 5-[4-[[(3S)-1-(3-bromopropanoyl)piperidin-3-yl]amino]quinazolin-6-yl]-2-methoxypyridine-3-carbonitrile (CID 155552139) is 5-[4-[[(3S)-1-(3-bromopropanoyl)piperidin-3-yl]amino]quinazolin-6-yl]-2-methoxypyridine-3-carbonitrile.
What is the SMILES notation for 5-[4-[[(3S)-1-(3-bromopropanoyl)piperidin-3-yl]amino]quinazolin-6-yl]-2-methoxypyridine-3-carbonitrile?
The canonical SMILES for 5-[4-[[(3S)-1-(3-bromopropanoyl)piperidin-3-yl]amino]quinazolin-6-yl]-2-methoxypyridine-3-carbonitrile is COc1ncc(-c2ccc3ncnc(N[C@H]4CCCN(C(=O)CCBr)C4)c3c2)cc1C#N.
What is the InChIKey of 5-[4-[[(3S)-1-(3-bromopropanoyl)piperidin-3-yl]amino]quinazolin-6-yl]-2-methoxypyridine-3-carbonitrile?
The InChIKey is PCDNLPUURWGHBR-SFHVURJKSA-N. The full InChI is InChI=1S/C23H23BrN6O2/c1-32-23-16(11-25)9-17(12-26-23)15-4-5-20-19(10-15)22(28-14-27-20)29-18-3-2-8-30(13-18)21(31)6-7-24/h4-5,9-10,12,14,18H,2-3,6-8,13H2,1H3,(H,27,28,29)/t18-/m0/s1.
What are the key properties of 5-[4-[[(3S)-1-(3-bromopropanoyl)piperidin-3-yl]amino]quinazolin-6-yl]-2-methoxypyridine-3-carbonitrile?
5-[4-[[(3S)-1-(3-bromopropanoyl)piperidin-3-yl]amino]quinazolin-6-yl]-2-methoxypyridine-3-carbonitrile has a molecular weight of 495.38 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(3S)-1-(3-bromopropanoyl)piperidin-3-yl]amino]quinazolin-6-yl]-2-methoxypyridine-3-carbonitrile is sourced from PubChem (CID 155552139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).