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

C24H27N7O2 — CID 155538256

IUPAC5-[4-[[(3S)-1-[2-(dimethylamino)acetyl]piperidin-3-yl]amino]quinazolin-6-yl]-2-methoxypyridine-3-carbonitrile
SMILESCOc1ncc(-c2ccc3ncnc(N[C@H]4CCCN(C(=O)CN(C)C)C4)c3c2)cc1C#N
InChIInChI=1S/C24H27N7O2/c1-30(2)14-22(32)31-8-4-5-19(13-31)29-23-20-10-16(6-7-21(20)27-15-28-23)18-9-17(11-25)24(33-3)26-12-18/h6-7,9-10,12,15,19H,4-5,8,13-14H2,1-3H3,(H,27,28,29)/t19-/m0/s1
InChIKeyFVDASCLSJSGZPE-IBGZPJMESA-N
MW445.53 g/mol
LogP2.54
Rot. Bonds6

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

5-[4-[[(3S)-1-[2-(dimethylamino)acetyl]piperidin-3-yl]amino]quinazolin-6-yl]-2-methoxypyridine-3-carbonitrile (PubChem CID 155538256) has the molecular formula C24H27N7O2 and a molecular weight of 445.53 g/mol. Its IUPAC name is 5-[4-[[(3S)-1-[2-(dimethylamino)acetyl]piperidin-3-yl]amino]quinazolin-6-yl]-2-methoxypyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[4-[[(3S)-1-[2-(dimethylamino)acetyl]piperidin-3-yl]amino]quinazolin-6-yl]-2-methoxypyridine-3-carbonitrile
PubChem CID155538256
Molecular FormulaC24H27N7O2
Molecular Weight445.53 g/mol
Exact Mass445.22
IUPAC Name5-[4-[[(3S)-1-[2-(dimethylamino)acetyl]piperidin-3-yl]amino]quinazolin-6-yl]-2-methoxypyridine-3-carbonitrile
SMILESCOc1ncc(-c2ccc3ncnc(N[C@H]4CCCN(C(=O)CN(C)C)C4)c3c2)cc1C#N
InChIInChI=1S/C24H27N7O2/c1-30(2)14-22(32)31-8-4-5-19(13-31)29-23-20-10-16(6-7-21(20)27-15-28-23)18-9-17(11-25)24(33-3)26-12-18/h6-7,9-10,12,15,19H,4-5,8,13-14H2,1-3H3,(H,27,28,29)/t19-/m0/s1
InChIKeyFVDASCLSJSGZPE-IBGZPJMESA-N
XLogP2.54
TPSA107.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(3S)-1-[2-(dimethylamino)acetyl]piperidin-3-yl]amino]quinazolin-6-yl]-2-methoxypyridine-3-carbonitrile?
The IUPAC name of 5-[4-[[(3S)-1-[2-(dimethylamino)acetyl]piperidin-3-yl]amino]quinazolin-6-yl]-2-methoxypyridine-3-carbonitrile (CID 155538256) is 5-[4-[[(3S)-1-[2-(dimethylamino)acetyl]piperidin-3-yl]amino]quinazolin-6-yl]-2-methoxypyridine-3-carbonitrile.
What is the SMILES notation for 5-[4-[[(3S)-1-[2-(dimethylamino)acetyl]piperidin-3-yl]amino]quinazolin-6-yl]-2-methoxypyridine-3-carbonitrile?
The canonical SMILES for 5-[4-[[(3S)-1-[2-(dimethylamino)acetyl]piperidin-3-yl]amino]quinazolin-6-yl]-2-methoxypyridine-3-carbonitrile is COc1ncc(-c2ccc3ncnc(N[C@H]4CCCN(C(=O)CN(C)C)C4)c3c2)cc1C#N.
What is the InChIKey of 5-[4-[[(3S)-1-[2-(dimethylamino)acetyl]piperidin-3-yl]amino]quinazolin-6-yl]-2-methoxypyridine-3-carbonitrile?
The InChIKey is FVDASCLSJSGZPE-IBGZPJMESA-N. The full InChI is InChI=1S/C24H27N7O2/c1-30(2)14-22(32)31-8-4-5-19(13-31)29-23-20-10-16(6-7-21(20)27-15-28-23)18-9-17(11-25)24(33-3)26-12-18/h6-7,9-10,12,15,19H,4-5,8,13-14H2,1-3H3,(H,27,28,29)/t19-/m0/s1.
What are the key properties of 5-[4-[[(3S)-1-[2-(dimethylamino)acetyl]piperidin-3-yl]amino]quinazolin-6-yl]-2-methoxypyridine-3-carbonitrile?
5-[4-[[(3S)-1-[2-(dimethylamino)acetyl]piperidin-3-yl]amino]quinazolin-6-yl]-2-methoxypyridine-3-carbonitrile has a molecular weight of 445.53 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(3S)-1-[2-(dimethylamino)acetyl]piperidin-3-yl]amino]quinazolin-6-yl]-2-methoxypyridine-3-carbonitrile is sourced from PubChem (CID 155538256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).