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

C23H25N7O2 — CID 155536226

IUPAC5-[4-[[(3S)-1-(2-aminopropanoyl)piperidin-3-yl]amino]quinazolin-6-yl]-2-methoxypyridine-3-carbonitrile
SMILESCOc1ncc(-c2ccc3ncnc(N[C@H]4CCCN(C(=O)C(C)N)C4)c3c2)cc1C#N
InChIInChI=1S/C23H25N7O2/c1-14(25)23(31)30-7-3-4-18(12-30)29-21-19-9-15(5-6-20(19)27-13-28-21)17-8-16(10-24)22(32-2)26-11-17/h5-6,8-9,11,13-14,18H,3-4,7,12,25H2,1-2H3,(H,27,28,29)/t14?,18-/m0/s1
InChIKeySMEKVAPKVDFUPI-IBYPIGCZSA-N
MW431.50 g/mol
LogP2.32
Rot. Bonds5

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

5-[4-[[(3S)-1-(2-aminopropanoyl)piperidin-3-yl]amino]quinazolin-6-yl]-2-methoxypyridine-3-carbonitrile (PubChem CID 155536226) has the molecular formula C23H25N7O2 and a molecular weight of 431.50 g/mol. Its IUPAC name is 5-[4-[[(3S)-1-(2-aminopropanoyl)piperidin-3-yl]amino]quinazolin-6-yl]-2-methoxypyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[4-[[(3S)-1-(2-aminopropanoyl)piperidin-3-yl]amino]quinazolin-6-yl]-2-methoxypyridine-3-carbonitrile
PubChem CID155536226
Molecular FormulaC23H25N7O2
Molecular Weight431.50 g/mol
Exact Mass431.21
IUPAC Name5-[4-[[(3S)-1-(2-aminopropanoyl)piperidin-3-yl]amino]quinazolin-6-yl]-2-methoxypyridine-3-carbonitrile
SMILESCOc1ncc(-c2ccc3ncnc(N[C@H]4CCCN(C(=O)C(C)N)C4)c3c2)cc1C#N
InChIInChI=1S/C23H25N7O2/c1-14(25)23(31)30-7-3-4-18(12-30)29-21-19-9-15(5-6-20(19)27-13-28-21)17-8-16(10-24)22(32-2)26-11-17/h5-6,8-9,11,13-14,18H,3-4,7,12,25H2,1-2H3,(H,27,28,29)/t14?,18-/m0/s1
InChIKeySMEKVAPKVDFUPI-IBYPIGCZSA-N
XLogP2.32
TPSA130.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(3S)-1-(2-aminopropanoyl)piperidin-3-yl]amino]quinazolin-6-yl]-2-methoxypyridine-3-carbonitrile?
The IUPAC name of 5-[4-[[(3S)-1-(2-aminopropanoyl)piperidin-3-yl]amino]quinazolin-6-yl]-2-methoxypyridine-3-carbonitrile (CID 155536226) is 5-[4-[[(3S)-1-(2-aminopropanoyl)piperidin-3-yl]amino]quinazolin-6-yl]-2-methoxypyridine-3-carbonitrile.
What is the SMILES notation for 5-[4-[[(3S)-1-(2-aminopropanoyl)piperidin-3-yl]amino]quinazolin-6-yl]-2-methoxypyridine-3-carbonitrile?
The canonical SMILES for 5-[4-[[(3S)-1-(2-aminopropanoyl)piperidin-3-yl]amino]quinazolin-6-yl]-2-methoxypyridine-3-carbonitrile is COc1ncc(-c2ccc3ncnc(N[C@H]4CCCN(C(=O)C(C)N)C4)c3c2)cc1C#N.
What is the InChIKey of 5-[4-[[(3S)-1-(2-aminopropanoyl)piperidin-3-yl]amino]quinazolin-6-yl]-2-methoxypyridine-3-carbonitrile?
The InChIKey is SMEKVAPKVDFUPI-IBYPIGCZSA-N. The full InChI is InChI=1S/C23H25N7O2/c1-14(25)23(31)30-7-3-4-18(12-30)29-21-19-9-15(5-6-20(19)27-13-28-21)17-8-16(10-24)22(32-2)26-11-17/h5-6,8-9,11,13-14,18H,3-4,7,12,25H2,1-2H3,(H,27,28,29)/t14?,18-/m0/s1.
What are the key properties of 5-[4-[[(3S)-1-(2-aminopropanoyl)piperidin-3-yl]amino]quinazolin-6-yl]-2-methoxypyridine-3-carbonitrile?
5-[4-[[(3S)-1-(2-aminopropanoyl)piperidin-3-yl]amino]quinazolin-6-yl]-2-methoxypyridine-3-carbonitrile has a molecular weight of 431.50 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(3S)-1-(2-aminopropanoyl)piperidin-3-yl]amino]quinazolin-6-yl]-2-methoxypyridine-3-carbonitrile is sourced from PubChem (CID 155536226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).