2-[[3,5-diamino-6-[[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-pyridinyl]amino]-3-hydroxypropanal

C16H21N9O2 — CID 91604493

IUPAC2-[[3,5-diamino-6-[[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-pyridinyl]amino]-3-hydroxypropanal
SMILESCN(C)c1ccn2ncc(Nc3nc(NC(C=O)CO)c(N)cc3N)c2n1
InChIInChI=1S/C16H21N9O2/c1-24(2)13-3-4-25-16(22-13)12(6-19-25)21-15-11(18)5-10(17)14(23-15)20-9(7-26)8-27/h3-7,9,27H,8,17-18H2,1-2H3,(H2,20,21,23)
InChIKeyAZMNVARVYVWTGG-UHFFFAOYSA-N
MW371.41 g/mol
LogP0.07
Rot. Bonds7

About 2-[[3,5-diamino-6-[[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-pyridinyl]amino]-3-hydroxypropanal

2-[[3,5-diamino-6-[[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-pyridinyl]amino]-3-hydroxypropanal (PubChem CID 91604493) has the molecular formula C16H21N9O2 and a molecular weight of 371.41 g/mol. Its IUPAC name is 2-[[3,5-diamino-6-[[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-pyridinyl]amino]-3-hydroxypropanal.

Molecular Properties

Compound Name2-[[3,5-diamino-6-[[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-pyridinyl]amino]-3-hydroxypropanal
PubChem CID91604493
Molecular FormulaC16H21N9O2
Molecular Weight371.41 g/mol
Exact Mass371.18
IUPAC Name2-[[3,5-diamino-6-[[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-pyridinyl]amino]-3-hydroxypropanal
SMILESCN(C)c1ccn2ncc(Nc3nc(NC(C=O)CO)c(N)cc3N)c2n1
InChIInChI=1S/C16H21N9O2/c1-24(2)13-3-4-25-16(22-13)12(6-19-25)21-15-11(18)5-10(17)14(23-15)20-9(7-26)8-27/h3-7,9,27H,8,17-18H2,1-2H3,(H2,20,21,23)
InChIKeyAZMNVARVYVWTGG-UHFFFAOYSA-N
XLogP0.07
TPSA159.72 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.41
LogP ≤ 50.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-diamino-6-[[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-pyridinyl]amino]-3-hydroxypropanal?
The IUPAC name of 2-[[3,5-diamino-6-[[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-pyridinyl]amino]-3-hydroxypropanal (CID 91604493) is 2-[[3,5-diamino-6-[[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-pyridinyl]amino]-3-hydroxypropanal.
What is the SMILES notation for 2-[[3,5-diamino-6-[[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-pyridinyl]amino]-3-hydroxypropanal?
The canonical SMILES for 2-[[3,5-diamino-6-[[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-pyridinyl]amino]-3-hydroxypropanal is CN(C)c1ccn2ncc(Nc3nc(NC(C=O)CO)c(N)cc3N)c2n1.
What is the InChIKey of 2-[[3,5-diamino-6-[[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-pyridinyl]amino]-3-hydroxypropanal?
The InChIKey is AZMNVARVYVWTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N9O2/c1-24(2)13-3-4-25-16(22-13)12(6-19-25)21-15-11(18)5-10(17)14(23-15)20-9(7-26)8-27/h3-7,9,27H,8,17-18H2,1-2H3,(H2,20,21,23).
What are the key properties of 2-[[3,5-diamino-6-[[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-pyridinyl]amino]-3-hydroxypropanal?
2-[[3,5-diamino-6-[[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-pyridinyl]amino]-3-hydroxypropanal has a molecular weight of 371.41 g/mol, XLogP of 0.07, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-diamino-6-[[5-(dimethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-pyridinyl]amino]-3-hydroxypropanal is sourced from PubChem (CID 91604493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).