N'-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]propane-1,3-diamine

C14H17N7 — CID 58396096

IUPACN'-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]propane-1,3-diamine
SMILESNCCCNc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
InChIInChI=1S/C14H17N7/c15-4-1-5-17-11-3-6-18-13-12(11)9(8-20-13)10-2-7-19-14(16)21-10/h2-3,6-8H,1,4-5,15H2,(H2,16,19,21)(H2,17,18,20)
InChIKeyUDPPPWDYOQUNHS-UHFFFAOYSA-N
MW283.34 g/mol
LogP1.36
Rot. Bonds5

About N'-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]propane-1,3-diamine

N'-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]propane-1,3-diamine (PubChem CID 58396096) has the molecular formula C14H17N7 and a molecular weight of 283.34 g/mol. Its IUPAC name is N'-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]propane-1,3-diamine
PubChem CID58396096
Molecular FormulaC14H17N7
Molecular Weight283.34 g/mol
Exact Mass283.15
IUPAC NameN'-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]propane-1,3-diamine
SMILESNCCCNc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
InChIInChI=1S/C14H17N7/c15-4-1-5-17-11-3-6-18-13-12(11)9(8-20-13)10-2-7-19-14(16)21-10/h2-3,6-8H,1,4-5,15H2,(H2,16,19,21)(H2,17,18,20)
InChIKeyUDPPPWDYOQUNHS-UHFFFAOYSA-N
XLogP1.36
TPSA118.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.34
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]propane-1,3-diamine?
The IUPAC name of N'-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]propane-1,3-diamine (CID 58396096) is N'-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]propane-1,3-diamine.
What is the SMILES notation for N'-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]propane-1,3-diamine?
The canonical SMILES for N'-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]propane-1,3-diamine is NCCCNc1ccnc2[nH]cc(-c3ccnc(N)n3)c12.
What is the InChIKey of N'-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]propane-1,3-diamine?
The InChIKey is UDPPPWDYOQUNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N7/c15-4-1-5-17-11-3-6-18-13-12(11)9(8-20-13)10-2-7-19-14(16)21-10/h2-3,6-8H,1,4-5,15H2,(H2,16,19,21)(H2,17,18,20).
What are the key properties of N'-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]propane-1,3-diamine?
N'-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]propane-1,3-diamine has a molecular weight of 283.34 g/mol, XLogP of 1.36, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 58396096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).