2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-(cyclopropylmethyl)quinoline-3-carboxamide

C21H20ClN7O — CID 67124290

IUPAC2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-(cyclopropylmethyl)quinoline-3-carboxamide
SMILESN#Cc1c(N)ncnc1NCCc1nc2c(Cl)cccc2cc1C(=O)NCC1CC1
InChIInChI=1S/C21H20ClN7O/c22-16-3-1-2-13-8-14(21(30)26-10-12-4-5-12)17(29-18(13)16)6-7-25-20-15(9-23)19(24)27-11-28-20/h1-3,8,11-12H,4-7,10H2,(H,26,30)(H3,24,25,27,28)
InChIKeyIUCVDEXVSAOTKF-UHFFFAOYSA-N
MW421.89 g/mol
LogP2.93
Rot. Bonds7

About 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-(cyclopropylmethyl)quinoline-3-carboxamide

2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-(cyclopropylmethyl)quinoline-3-carboxamide (PubChem CID 67124290) has the molecular formula C21H20ClN7O and a molecular weight of 421.89 g/mol. Its IUPAC name is 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-(cyclopropylmethyl)quinoline-3-carboxamide.

Molecular Properties

Compound Name2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-(cyclopropylmethyl)quinoline-3-carboxamide
PubChem CID67124290
Molecular FormulaC21H20ClN7O
Molecular Weight421.89 g/mol
Exact Mass421.14
IUPAC Name2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-(cyclopropylmethyl)quinoline-3-carboxamide
SMILESN#Cc1c(N)ncnc1NCCc1nc2c(Cl)cccc2cc1C(=O)NCC1CC1
InChIInChI=1S/C21H20ClN7O/c22-16-3-1-2-13-8-14(21(30)26-10-12-4-5-12)17(29-18(13)16)6-7-25-20-15(9-23)19(24)27-11-28-20/h1-3,8,11-12H,4-7,10H2,(H,26,30)(H3,24,25,27,28)
InChIKeyIUCVDEXVSAOTKF-UHFFFAOYSA-N
XLogP2.93
TPSA129.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-(cyclopropylmethyl)quinoline-3-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-(cyclopropylmethyl)quinoline-3-carboxamide?
The IUPAC name of 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-(cyclopropylmethyl)quinoline-3-carboxamide (CID 67124290) is 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-(cyclopropylmethyl)quinoline-3-carboxamide.
What is the SMILES notation for 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-(cyclopropylmethyl)quinoline-3-carboxamide?
The canonical SMILES for 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-(cyclopropylmethyl)quinoline-3-carboxamide is N#Cc1c(N)ncnc1NCCc1nc2c(Cl)cccc2cc1C(=O)NCC1CC1.
What is the InChIKey of 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-(cyclopropylmethyl)quinoline-3-carboxamide?
The InChIKey is IUCVDEXVSAOTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN7O/c22-16-3-1-2-13-8-14(21(30)26-10-12-4-5-12)17(29-18(13)16)6-7-25-20-15(9-23)19(24)27-11-28-20/h1-3,8,11-12H,4-7,10H2,(H,26,30)(H3,24,25,27,28).
What are the key properties of 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-(cyclopropylmethyl)quinoline-3-carboxamide?
2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-(cyclopropylmethyl)quinoline-3-carboxamide has a molecular weight of 421.89 g/mol, XLogP of 2.93, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-chloro-N-(cyclopropylmethyl)quinoline-3-carboxamide is sourced from PubChem (CID 67124290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).