[5-chloro-7-[(4-cyanophenyl)-(pyrimidin-2-ylamino)methyl]quinolin-8-yl] propanoate

C24H18ClN5O2 — CID 174320356

IUPAC[5-chloro-7-[(4-cyanophenyl)-(pyrimidin-2-ylamino)methyl]quinolin-8-yl] propanoate
SMILESCCC(=O)Oc1c(C(Nc2ncccn2)c2ccc(C#N)cc2)cc(Cl)c2cccnc12
InChIInChI=1S/C24H18ClN5O2/c1-2-20(31)32-23-18(13-19(25)17-5-3-10-27-22(17)23)21(30-24-28-11-4-12-29-24)16-8-6-15(14-26)7-9-16/h3-13,21H,2H2,1H3,(H,28,29,30)
InChIKeyVXTQOPXNYLRUJO-UHFFFAOYSA-N
MW443.89 g/mol
LogP5.07
Rot. Bonds6

About [5-chloro-7-[(4-cyanophenyl)-(pyrimidin-2-ylamino)methyl]quinolin-8-yl] propanoate

[5-chloro-7-[(4-cyanophenyl)-(pyrimidin-2-ylamino)methyl]quinolin-8-yl] propanoate (PubChem CID 174320356) has the molecular formula C24H18ClN5O2 and a molecular weight of 443.89 g/mol. Its IUPAC name is [5-chloro-7-[(4-cyanophenyl)-(pyrimidin-2-ylamino)methyl]quinolin-8-yl] propanoate.

Molecular Properties

Compound Name[5-chloro-7-[(4-cyanophenyl)-(pyrimidin-2-ylamino)methyl]quinolin-8-yl] propanoate
PubChem CID174320356
Molecular FormulaC24H18ClN5O2
Molecular Weight443.89 g/mol
Exact Mass443.11
IUPAC Name[5-chloro-7-[(4-cyanophenyl)-(pyrimidin-2-ylamino)methyl]quinolin-8-yl] propanoate
SMILESCCC(=O)Oc1c(C(Nc2ncccn2)c2ccc(C#N)cc2)cc(Cl)c2cccnc12
InChIInChI=1S/C24H18ClN5O2/c1-2-20(31)32-23-18(13-19(25)17-5-3-10-27-22(17)23)21(30-24-28-11-4-12-29-24)16-8-6-15(14-26)7-9-16/h3-13,21H,2H2,1H3,(H,28,29,30)
InChIKeyVXTQOPXNYLRUJO-UHFFFAOYSA-N
XLogP5.07
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.89
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [5-chloro-7-[(4-cyanophenyl)-(pyrimidin-2-ylamino)methyl]quinolin-8-yl] propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

fluoro 4-[[5-chloro-8-(dimethylcarbamoyloxy)quinolin-7-yl]-(pyrimidin-2-ylamino)methyl]benzoate
CID 176554047
[7-[(3-amino-2-chlorophenyl)-(pyrimidin-2-ylamino)methyl]-5-chloroquinolin-8-yl]oxymethyl propan-2-yl carbonate
CID 176554010
[7-[(2-cyanophenyl)-(pyridin-2-ylamino)methyl]quinolin-8-yl] propanoate
CID 174320658
ethyl 4-[(5-chloro-8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]benzoate
CID 174319482
5-chloro-7-pentan-3-ylquinolin-8-ol
CID 91402893
N-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-chlorophenyl)methyl]acetamide
CID 3136129
N-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-methylphenyl)methyl]-2-methylpropanamide
CID 3138762
N-[(5-chloro-8-hydroxyquinolin-7-yl)-(4-methylphenyl)methyl]acetamide
CID 2920402
(4-cyanophenyl) propanoate
CID 643285
5-chloro-7-[(S)-(4-nitrophenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol
CID 7484290
5-chloro-7-[(4-prop-2-enoxyphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
CID 2966049
(5-chloroquinolin-8-yl) N,N-diethylcarbamate
CID 712597

Frequently Asked Questions

What is the IUPAC name of [5-chloro-7-[(4-cyanophenyl)-(pyrimidin-2-ylamino)methyl]quinolin-8-yl] propanoate?
The IUPAC name of [5-chloro-7-[(4-cyanophenyl)-(pyrimidin-2-ylamino)methyl]quinolin-8-yl] propanoate (CID 174320356) is [5-chloro-7-[(4-cyanophenyl)-(pyrimidin-2-ylamino)methyl]quinolin-8-yl] propanoate.
What is the SMILES notation for [5-chloro-7-[(4-cyanophenyl)-(pyrimidin-2-ylamino)methyl]quinolin-8-yl] propanoate?
The canonical SMILES for [5-chloro-7-[(4-cyanophenyl)-(pyrimidin-2-ylamino)methyl]quinolin-8-yl] propanoate is CCC(=O)Oc1c(C(Nc2ncccn2)c2ccc(C#N)cc2)cc(Cl)c2cccnc12.
What is the InChIKey of [5-chloro-7-[(4-cyanophenyl)-(pyrimidin-2-ylamino)methyl]quinolin-8-yl] propanoate?
The InChIKey is VXTQOPXNYLRUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN5O2/c1-2-20(31)32-23-18(13-19(25)17-5-3-10-27-22(17)23)21(30-24-28-11-4-12-29-24)16-8-6-15(14-26)7-9-16/h3-13,21H,2H2,1H3,(H,28,29,30).
What are the key properties of [5-chloro-7-[(4-cyanophenyl)-(pyrimidin-2-ylamino)methyl]quinolin-8-yl] propanoate?
[5-chloro-7-[(4-cyanophenyl)-(pyrimidin-2-ylamino)methyl]quinolin-8-yl] propanoate has a molecular weight of 443.89 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-7-[(4-cyanophenyl)-(pyrimidin-2-ylamino)methyl]quinolin-8-yl] propanoate is sourced from PubChem (CID 174320356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).