N-[1-[2-(3-amino-5-cyanoanilino)pyrido[3,2-d]pyrimidin-4-yl]piperidin-3-yl]acetamide;hydrochloride

C21H23ClN8O — CID 118976843

IUPACN-[1-[2-(3-amino-5-cyanoanilino)pyrido[3,2-d]pyrimidin-4-yl]piperidin-3-yl]acetamide;hydrochloride
SMILESCC(=O)NC1CCCN(c2nc(Nc3cc(N)cc(C#N)c3)nc3cccnc23)C1.Cl
InChIInChI=1S/C21H22N8O.ClH/c1-13(30)25-16-4-3-7-29(12-16)20-19-18(5-2-6-24-19)27-21(28-20)26-17-9-14(11-22)8-15(23)10-17;/h2,5-6,8-10,16H,3-4,7,12,23H2,1H3,(H,25,30)(H,26,27,28);1H
InChIKeyTZLHEJAMTPDALR-UHFFFAOYSA-N
MW438.92 g/mol
LogP2.75
Rot. Bonds4

About N-[1-[2-(3-amino-5-cyanoanilino)pyrido[3,2-d]pyrimidin-4-yl]piperidin-3-yl]acetamide;hydrochloride

N-[1-[2-(3-amino-5-cyanoanilino)pyrido[3,2-d]pyrimidin-4-yl]piperidin-3-yl]acetamide;hydrochloride (PubChem CID 118976843) has the molecular formula C21H23ClN8O and a molecular weight of 438.92 g/mol. Its IUPAC name is N-[1-[2-(3-amino-5-cyanoanilino)pyrido[3,2-d]pyrimidin-4-yl]piperidin-3-yl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[2-(3-amino-5-cyanoanilino)pyrido[3,2-d]pyrimidin-4-yl]piperidin-3-yl]acetamide;hydrochloride
PubChem CID118976843
Molecular FormulaC21H23ClN8O
Molecular Weight438.92 g/mol
Exact Mass438.17
IUPAC NameN-[1-[2-(3-amino-5-cyanoanilino)pyrido[3,2-d]pyrimidin-4-yl]piperidin-3-yl]acetamide;hydrochloride
SMILESCC(=O)NC1CCCN(c2nc(Nc3cc(N)cc(C#N)c3)nc3cccnc23)C1.Cl
InChIInChI=1S/C21H22N8O.ClH/c1-13(30)25-16-4-3-7-29(12-16)20-19-18(5-2-6-24-19)27-21(28-20)26-17-9-14(11-22)8-15(23)10-17;/h2,5-6,8-10,16H,3-4,7,12,23H2,1H3,(H,25,30)(H,26,27,28);1H
InChIKeyTZLHEJAMTPDALR-UHFFFAOYSA-N
XLogP2.75
TPSA132.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[2-(3-amino-5-cyanoanilino)-8-methylquinazolin-4-yl]piperidin-3-yl]acetamide;hydrochloride
CID 118977092
N-[(3R)-1-[2-(3-amino-5-cyanoanilino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperidin-3-yl]acetamide;hydrochloride
CID 118977253
3-amino-5-[[4-[(3S)-3-(propylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]amino]benzonitrile
CID 118977260
N-[1-[2-(3-amino-5-cyanoanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide
CID 118977179
3-amino-5-[[4-[3-(pentylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]amino]benzonitrile;dihydrochloride
CID 118977143
N-[1-[2-(3-amino-5-cyanoanilino)-7-chloroquinazolin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
CID 118976857
N-[(3S)-1-[2-(3-amino-5-cyanoanilino)quinazolin-4-yl]pyrrolidin-3-yl]pentanamide
CID 118977058
3-amino-5-[[4-[3-(propylamino)pyrrolidin-1-yl]quinazolin-2-yl]amino]benzonitrile
CID 118977191
[(3S)-1-[2-(3-amino-5-cyanoanilino)quinazolin-4-yl]pyrrolidin-3-yl] N-tert-butylcarbamate;hydrochloride
CID 86566786
N-[(3R)-1-[2-(3-cyano-4-fluoroanilino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl]acetamide
CID 118977226
N-[1-(3-cyano-4-methylquinolin-2-yl)piperidin-3-yl]acetamide
CID 146038812
tert-butyl N-[(3R)-1-(2-chloropyrido[3,2-d]pyrimidin-4-yl)piperidin-3-yl]carbamate
CID 131746892

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(3-amino-5-cyanoanilino)pyrido[3,2-d]pyrimidin-4-yl]piperidin-3-yl]acetamide;hydrochloride?
The IUPAC name of N-[1-[2-(3-amino-5-cyanoanilino)pyrido[3,2-d]pyrimidin-4-yl]piperidin-3-yl]acetamide;hydrochloride (CID 118976843) is N-[1-[2-(3-amino-5-cyanoanilino)pyrido[3,2-d]pyrimidin-4-yl]piperidin-3-yl]acetamide;hydrochloride.
What is the SMILES notation for N-[1-[2-(3-amino-5-cyanoanilino)pyrido[3,2-d]pyrimidin-4-yl]piperidin-3-yl]acetamide;hydrochloride?
The canonical SMILES for N-[1-[2-(3-amino-5-cyanoanilino)pyrido[3,2-d]pyrimidin-4-yl]piperidin-3-yl]acetamide;hydrochloride is CC(=O)NC1CCCN(c2nc(Nc3cc(N)cc(C#N)c3)nc3cccnc23)C1.Cl.
What is the InChIKey of N-[1-[2-(3-amino-5-cyanoanilino)pyrido[3,2-d]pyrimidin-4-yl]piperidin-3-yl]acetamide;hydrochloride?
The InChIKey is TZLHEJAMTPDALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O.ClH/c1-13(30)25-16-4-3-7-29(12-16)20-19-18(5-2-6-24-19)27-21(28-20)26-17-9-14(11-22)8-15(23)10-17;/h2,5-6,8-10,16H,3-4,7,12,23H2,1H3,(H,25,30)(H,26,27,28);1H.
What are the key properties of N-[1-[2-(3-amino-5-cyanoanilino)pyrido[3,2-d]pyrimidin-4-yl]piperidin-3-yl]acetamide;hydrochloride?
N-[1-[2-(3-amino-5-cyanoanilino)pyrido[3,2-d]pyrimidin-4-yl]piperidin-3-yl]acetamide;hydrochloride has a molecular weight of 438.92 g/mol, XLogP of 2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(3-amino-5-cyanoanilino)pyrido[3,2-d]pyrimidin-4-yl]piperidin-3-yl]acetamide;hydrochloride is sourced from PubChem (CID 118976843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).