3-amino-5-[[4-[(3S)-3-(propylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]amino]benzonitrile

C21H24N8 — CID 118977260

IUPAC3-amino-5-[[4-[(3S)-3-(propylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]amino]benzonitrile
SMILESCCCN[C@H]1CCN(c2nc(Nc3cc(N)cc(C#N)c3)nc3cccnc23)C1
InChIInChI=1S/C21H24N8/c1-2-6-24-16-5-8-29(13-16)20-19-18(4-3-7-25-19)27-21(28-20)26-17-10-14(12-22)9-15(23)11-17/h3-4,7,9-11,16,24H,2,5-6,8,13,23H2,1H3,(H,26,27,28)/t16-/m0/s1
InChIKeyBVXSZDVVQYKSNC-INIZCTEOSA-N
MW388.48 g/mol
LogP2.80
Rot. Bonds6

About 3-amino-5-[[4-[(3S)-3-(propylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]amino]benzonitrile

3-amino-5-[[4-[(3S)-3-(propylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 118977260) has the molecular formula C21H24N8 and a molecular weight of 388.48 g/mol. Its IUPAC name is 3-amino-5-[[4-[(3S)-3-(propylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-amino-5-[[4-[(3S)-3-(propylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]amino]benzonitrile
PubChem CID118977260
Molecular FormulaC21H24N8
Molecular Weight388.48 g/mol
Exact Mass388.21
IUPAC Name3-amino-5-[[4-[(3S)-3-(propylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]amino]benzonitrile
SMILESCCCN[C@H]1CCN(c2nc(Nc3cc(N)cc(C#N)c3)nc3cccnc23)C1
InChIInChI=1S/C21H24N8/c1-2-6-24-16-5-8-29(13-16)20-19-18(4-3-7-25-19)27-21(28-20)26-17-10-14(12-22)9-15(23)11-17/h3-4,7,9-11,16,24H,2,5-6,8,13,23H2,1H3,(H,26,27,28)/t16-/m0/s1
InChIKeyBVXSZDVVQYKSNC-INIZCTEOSA-N
XLogP2.80
TPSA115.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-amino-5-[[4-[(3S)-3-(propylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]amino]benzonitrile 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 3-amino-5-[[4-[(3S)-3-(propylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 3-amino-5-[[4-[(3S)-3-(propylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]amino]benzonitrile (CID 118977260) is 3-amino-5-[[4-[(3S)-3-(propylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-amino-5-[[4-[(3S)-3-(propylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 3-amino-5-[[4-[(3S)-3-(propylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]amino]benzonitrile is CCCN[C@H]1CCN(c2nc(Nc3cc(N)cc(C#N)c3)nc3cccnc23)C1.
What is the InChIKey of 3-amino-5-[[4-[(3S)-3-(propylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is BVXSZDVVQYKSNC-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24N8/c1-2-6-24-16-5-8-29(13-16)20-19-18(4-3-7-25-19)27-21(28-20)26-17-10-14(12-22)9-15(23)11-17/h3-4,7,9-11,16,24H,2,5-6,8,13,23H2,1H3,(H,26,27,28)/t16-/m0/s1.
What are the key properties of 3-amino-5-[[4-[(3S)-3-(propylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]amino]benzonitrile?
3-amino-5-[[4-[(3S)-3-(propylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 388.48 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[[4-[(3S)-3-(propylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 118977260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).