4-[[4-chloro-3-(4-methylpiperazine-1-carbonyl)phenyl]methylamino]quinazoline-6-carbonitrile

C22H21ClN6O — CID 164617851

IUPAC4-[[4-chloro-3-(4-methylpiperazine-1-carbonyl)phenyl]methylamino]quinazoline-6-carbonitrile
SMILESCN1CCN(C(=O)c2cc(CNc3ncnc4ccc(C#N)cc34)ccc2Cl)CC1
InChIInChI=1S/C22H21ClN6O/c1-28-6-8-29(9-7-28)22(30)17-11-16(2-4-19(17)23)13-25-21-18-10-15(12-24)3-5-20(18)26-14-27-21/h2-5,10-11,14H,6-9,13H2,1H3,(H,25,26,27)
InChIKeyJSSYZKAZZDYQJE-UHFFFAOYSA-N
MW420.90 g/mol
LogP3.15
Rot. Bonds4

About 4-[[4-chloro-3-(4-methylpiperazine-1-carbonyl)phenyl]methylamino]quinazoline-6-carbonitrile

4-[[4-chloro-3-(4-methylpiperazine-1-carbonyl)phenyl]methylamino]quinazoline-6-carbonitrile (PubChem CID 164617851) has the molecular formula C22H21ClN6O and a molecular weight of 420.90 g/mol. Its IUPAC name is 4-[[4-chloro-3-(4-methylpiperazine-1-carbonyl)phenyl]methylamino]quinazoline-6-carbonitrile.

Molecular Properties

Compound Name4-[[4-chloro-3-(4-methylpiperazine-1-carbonyl)phenyl]methylamino]quinazoline-6-carbonitrile
PubChem CID164617851
Molecular FormulaC22H21ClN6O
Molecular Weight420.90 g/mol
Exact Mass420.15
IUPAC Name4-[[4-chloro-3-(4-methylpiperazine-1-carbonyl)phenyl]methylamino]quinazoline-6-carbonitrile
SMILESCN1CCN(C(=O)c2cc(CNc3ncnc4ccc(C#N)cc34)ccc2Cl)CC1
InChIInChI=1S/C22H21ClN6O/c1-28-6-8-29(9-7-28)22(30)17-11-16(2-4-19(17)23)13-25-21-18-10-15(12-24)3-5-20(18)26-14-27-21/h2-5,10-11,14H,6-9,13H2,1H3,(H,25,26,27)
InChIKeyJSSYZKAZZDYQJE-UHFFFAOYSA-N
XLogP3.15
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethylamino]quinazoline-6-carbonitrile
CID 71679494
4-[2-[6-(4-methylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinazoline-6-carbonitrile;dihydrochloride
CID 142770728
4-[(3-chloro-4-methoxyphenyl)methylamino]-3-(thiomorpholine-4-carbonyl)quinoline-6-carbonitrile
CID 70010538
4-[[4-(trifluoromethyl)phenyl]methylamino]quinazoline-6-carbonitrile
CID 71538885
4-[2-[6-(morpholine-4-carbonyl)naphthalen-2-yl]ethylamino]quinazoline-6-carbonitrile
CID 71679652
4-(2-methylpropylamino)quinazoline-6-carbonitrile
CID 56942486
[6-[2-[(6-iodoquinazolin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 162343380
4-[[4-[4-(2-methoxyacetyl)piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile
CID 130274785
sodium 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinazolin-2-yl]piperidine-4-carboxylic acid
CID 21184022
(4-methylpiperazin-1-yl)-[6-[2-(quinazolin-4-ylamino)ethyl]naphthalen-2-yl]methanone
CID 175723152
N-[3-[2-[(6-cyanoquinazolin-4-yl)amino]ethyl]phenyl]acetamide
CID 56942640
4-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]cyclohexyl]amino]quinazoline-6-carbonitrile
CID 121261640

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-3-(4-methylpiperazine-1-carbonyl)phenyl]methylamino]quinazoline-6-carbonitrile?
The IUPAC name of 4-[[4-chloro-3-(4-methylpiperazine-1-carbonyl)phenyl]methylamino]quinazoline-6-carbonitrile (CID 164617851) is 4-[[4-chloro-3-(4-methylpiperazine-1-carbonyl)phenyl]methylamino]quinazoline-6-carbonitrile.
What is the SMILES notation for 4-[[4-chloro-3-(4-methylpiperazine-1-carbonyl)phenyl]methylamino]quinazoline-6-carbonitrile?
The canonical SMILES for 4-[[4-chloro-3-(4-methylpiperazine-1-carbonyl)phenyl]methylamino]quinazoline-6-carbonitrile is CN1CCN(C(=O)c2cc(CNc3ncnc4ccc(C#N)cc34)ccc2Cl)CC1.
What is the InChIKey of 4-[[4-chloro-3-(4-methylpiperazine-1-carbonyl)phenyl]methylamino]quinazoline-6-carbonitrile?
The InChIKey is JSSYZKAZZDYQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O/c1-28-6-8-29(9-7-28)22(30)17-11-16(2-4-19(17)23)13-25-21-18-10-15(12-24)3-5-20(18)26-14-27-21/h2-5,10-11,14H,6-9,13H2,1H3,(H,25,26,27).
What are the key properties of 4-[[4-chloro-3-(4-methylpiperazine-1-carbonyl)phenyl]methylamino]quinazoline-6-carbonitrile?
4-[[4-chloro-3-(4-methylpiperazine-1-carbonyl)phenyl]methylamino]quinazoline-6-carbonitrile has a molecular weight of 420.90 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-3-(4-methylpiperazine-1-carbonyl)phenyl]methylamino]quinazoline-6-carbonitrile is sourced from PubChem (CID 164617851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).