N-[1-[2-(4-amino-3-cyanoanilino)-6-butylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride

C21H28ClN7O — CID 121332227

IUPACN-[1-[2-(4-amino-3-cyanoanilino)-6-butylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
SMILESCCCCc1cc(N2CCC(NC(C)=O)C2)nc(Nc2ccc(N)c(C#N)c2)n1.Cl
InChIInChI=1S/C21H27N7O.ClH/c1-3-4-5-16-11-20(28-9-8-18(13-28)24-14(2)29)27-21(25-16)26-17-6-7-19(23)15(10-17)12-22;/h6-7,10-11,18H,3-5,8-9,13,23H2,1-2H3,(H,24,29)(H,25,26,27);1H
InChIKeyYLZKDHKRLRCGGI-UHFFFAOYSA-N
MW429.96 g/mol
LogP3.15
Rot. Bonds7

About N-[1-[2-(4-amino-3-cyanoanilino)-6-butylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride

N-[1-[2-(4-amino-3-cyanoanilino)-6-butylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride (PubChem CID 121332227) has the molecular formula C21H28ClN7O and a molecular weight of 429.96 g/mol. Its IUPAC name is N-[1-[2-(4-amino-3-cyanoanilino)-6-butylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[2-(4-amino-3-cyanoanilino)-6-butylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
PubChem CID121332227
Molecular FormulaC21H28ClN7O
Molecular Weight429.96 g/mol
Exact Mass429.20
IUPAC NameN-[1-[2-(4-amino-3-cyanoanilino)-6-butylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
SMILESCCCCc1cc(N2CCC(NC(C)=O)C2)nc(Nc2ccc(N)c(C#N)c2)n1.Cl
InChIInChI=1S/C21H27N7O.ClH/c1-3-4-5-16-11-20(28-9-8-18(13-28)24-14(2)29)27-21(25-16)26-17-6-7-19(23)15(10-17)12-22;/h6-7,10-11,18H,3-5,8-9,13,23H2,1-2H3,(H,24,29)(H,25,26,27);1H
InChIKeyYLZKDHKRLRCGGI-UHFFFAOYSA-N
XLogP3.15
TPSA119.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.96
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-[6-butyl-2-(3-cyano-4-methylanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamic acid
CID 121332331
N-[(3S)-1-[2-(4-fluoro-3-hydroxyanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
CID 142767264
N-[(3S)-1-[2-(4-chloro-3-hydroxyanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
CID 121332116
1-N-[4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-4-chlorobenzene-1,3-diamine;dihydrochloride
CID 121332110
2-methyl-5-[[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]benzonitrile;hydrochloride
CID 121332321
N-[1-[2-(4-fluoro-3-nitroanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
CID 121332240
N-[(3S)-1-[2-(3-cyano-4-methylanilino)-6-propylpyrimidin-4-yl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride
CID 121332102
4-N-[4-butyl-6-[3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]benzene-1,2,4-triamine
CID 140625415
5-[[4-[3-(2,2-dimethylpropylamino)pyrrolidin-1-yl]-6-propylpyrimidin-2-yl]amino]-2-methylbenzonitrile;dihydrochloride
CID 121332244
N-[1-[2-(4-amino-3-cyanoanilino)-7-methoxyquinazolin-4-yl]pyrrolidin-3-yl]acetamide
CID 118977027
4-N-[4-butyl-6-[(3R)-3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride
CID 121292879
4-butyl-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-N-(4-methyl-3-nitrophenyl)pyrimidin-2-amine;dihydrochloride
CID 121332158

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-amino-3-cyanoanilino)-6-butylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride?
The IUPAC name of N-[1-[2-(4-amino-3-cyanoanilino)-6-butylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride (CID 121332227) is N-[1-[2-(4-amino-3-cyanoanilino)-6-butylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride.
What is the SMILES notation for N-[1-[2-(4-amino-3-cyanoanilino)-6-butylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride?
The canonical SMILES for N-[1-[2-(4-amino-3-cyanoanilino)-6-butylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride is CCCCc1cc(N2CCC(NC(C)=O)C2)nc(Nc2ccc(N)c(C#N)c2)n1.Cl.
What is the InChIKey of N-[1-[2-(4-amino-3-cyanoanilino)-6-butylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride?
The InChIKey is YLZKDHKRLRCGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O.ClH/c1-3-4-5-16-11-20(28-9-8-18(13-28)24-14(2)29)27-21(25-16)26-17-6-7-19(23)15(10-17)12-22;/h6-7,10-11,18H,3-5,8-9,13,23H2,1-2H3,(H,24,29)(H,25,26,27);1H.
What are the key properties of N-[1-[2-(4-amino-3-cyanoanilino)-6-butylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride?
N-[1-[2-(4-amino-3-cyanoanilino)-6-butylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride has a molecular weight of 429.96 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-amino-3-cyanoanilino)-6-butylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride is sourced from PubChem (CID 121332227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).