3-amino-5-[[4-[3-(pentylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]amino]benzonitrile;dihydrochloride

C23H30Cl2N8 — CID 118977143

IUPAC3-amino-5-[[4-[3-(pentylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]amino]benzonitrile;dihydrochloride
SMILESCCCCCNC1CCN(c2nc(Nc3cc(N)cc(C#N)c3)nc3cccnc23)C1.Cl.Cl
InChIInChI=1S/C23H28N8.2ClH/c1-2-3-4-8-26-18-7-10-31(15-18)22-21-20(6-5-9-27-21)29-23(30-22)28-19-12-16(14-24)11-17(25)13-19;;/h5-6,9,11-13,18,26H,2-4,7-8,10,15,25H2,1H3,(H,28,29,30);2*1H
InChIKeyWMHUPKOTJGIRIL-UHFFFAOYSA-N
MW489.46 g/mol
LogP4.42
Rot. Bonds8

About 3-amino-5-[[4-[3-(pentylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]amino]benzonitrile;dihydrochloride

3-amino-5-[[4-[3-(pentylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]amino]benzonitrile;dihydrochloride (PubChem CID 118977143) has the molecular formula C23H30Cl2N8 and a molecular weight of 489.46 g/mol. Its IUPAC name is 3-amino-5-[[4-[3-(pentylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]amino]benzonitrile;dihydrochloride.

Molecular Properties

Compound Name3-amino-5-[[4-[3-(pentylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]amino]benzonitrile;dihydrochloride
PubChem CID118977143
Molecular FormulaC23H30Cl2N8
Molecular Weight489.46 g/mol
Exact Mass488.20
IUPAC Name3-amino-5-[[4-[3-(pentylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]amino]benzonitrile;dihydrochloride
SMILESCCCCCNC1CCN(c2nc(Nc3cc(N)cc(C#N)c3)nc3cccnc23)C1.Cl.Cl
InChIInChI=1S/C23H28N8.2ClH/c1-2-3-4-8-26-18-7-10-31(15-18)22-21-20(6-5-9-27-21)29-23(30-22)28-19-12-16(14-24)11-17(25)13-19;;/h5-6,9,11-13,18,26H,2-4,7-8,10,15,25H2,1H3,(H,28,29,30);2*1H
InChIKeyWMHUPKOTJGIRIL-UHFFFAOYSA-N
XLogP4.42
TPSA115.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.46
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-[[4-[(3S)-3-(propylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]amino]benzonitrile
CID 118977260
3-amino-5-[[4-[3-(propylamino)pyrrolidin-1-yl]quinazolin-2-yl]amino]benzonitrile
CID 118977191
N-[1-[2-(3-amino-5-cyanoanilino)pyrido[3,2-d]pyrimidin-4-yl]piperidin-3-yl]acetamide;hydrochloride
CID 118976843
N-[(3S)-1-[2-(3-amino-5-cyanoanilino)quinazolin-4-yl]pyrrolidin-3-yl]pentanamide
CID 118977058
2-[4-[3-(propylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]benzene-1,3-diamine;dihydrochloride
CID 121267176
N-[1-[2-(3-amino-5-cyanoanilino)-7-chloroquinazolin-4-yl]pyrrolidin-3-yl]acetamide;hydrochloride
CID 118976857
N-[1-[2-(3-amino-5-cyanoanilino)-8-methylquinazolin-4-yl]piperidin-3-yl]acetamide;hydrochloride
CID 118977092
4-[3-(hexylamino)pyrrolidin-1-yl]quinazolin-2-amine
CID 141430964
[(3S)-1-[2-(3-amino-5-cyanoanilino)quinazolin-4-yl]pyrrolidin-3-yl] N-tert-butylcarbamate;hydrochloride
CID 86566786
N-propyl-1-quinolin-6-ylpyrrolidin-3-amine
CID 62635980
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-(3-aminopiperidin-1-yl)-6-butylpyrimidin-2-yl]amino]benzonitrile;dihydrochloride
CID 121292856

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[[4-[3-(pentylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]amino]benzonitrile;dihydrochloride?
The IUPAC name of 3-amino-5-[[4-[3-(pentylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]amino]benzonitrile;dihydrochloride (CID 118977143) is 3-amino-5-[[4-[3-(pentylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]amino]benzonitrile;dihydrochloride.
What is the SMILES notation for 3-amino-5-[[4-[3-(pentylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]amino]benzonitrile;dihydrochloride?
The canonical SMILES for 3-amino-5-[[4-[3-(pentylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]amino]benzonitrile;dihydrochloride is CCCCCNC1CCN(c2nc(Nc3cc(N)cc(C#N)c3)nc3cccnc23)C1.Cl.Cl.
What is the InChIKey of 3-amino-5-[[4-[3-(pentylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]amino]benzonitrile;dihydrochloride?
The InChIKey is WMHUPKOTJGIRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8.2ClH/c1-2-3-4-8-26-18-7-10-31(15-18)22-21-20(6-5-9-27-21)29-23(30-22)28-19-12-16(14-24)11-17(25)13-19;;/h5-6,9,11-13,18,26H,2-4,7-8,10,15,25H2,1H3,(H,28,29,30);2*1H.
What are the key properties of 3-amino-5-[[4-[3-(pentylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]amino]benzonitrile;dihydrochloride?
3-amino-5-[[4-[3-(pentylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]amino]benzonitrile;dihydrochloride has a molecular weight of 489.46 g/mol, XLogP of 4.42, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[[4-[3-(pentylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]amino]benzonitrile;dihydrochloride is sourced from PubChem (CID 118977143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).