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

C14H18ClN7 — CID 67330076

IUPAC1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]propane-1,3-diamine;hydrochloride
SMILESCl.NCCC(N)c1ccnc2[nH]cc(-c3ccnc(N)n3)c12
InChIInChI=1S/C14H17N7.ClH/c15-4-1-10(16)8-2-5-18-13-12(8)9(7-20-13)11-3-6-19-14(17)21-11;/h2-3,5-7,10H,1,4,15-16H2,(H,18,20)(H2,17,19,21);1H
InChIKeyLTEPCUJPEGWJDG-UHFFFAOYSA-N
MW319.80 g/mol
LogP1.37
Rot. Bonds4

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

1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]propane-1,3-diamine;hydrochloride (PubChem CID 67330076) has the molecular formula C14H18ClN7 and a molecular weight of 319.80 g/mol. Its IUPAC name is 1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]propane-1,3-diamine;hydrochloride.

Molecular Properties

Compound Name1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]propane-1,3-diamine;hydrochloride
PubChem CID67330076
Molecular FormulaC14H18ClN7
Molecular Weight319.80 g/mol
Exact Mass319.13
IUPAC Name1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]propane-1,3-diamine;hydrochloride
SMILESCl.NCCC(N)c1ccnc2[nH]cc(-c3ccnc(N)n3)c12
InChIInChI=1S/C14H17N7.ClH/c15-4-1-10(16)8-2-5-18-13-12(8)9(7-20-13)11-3-6-19-14(17)21-11;/h2-3,5-7,10H,1,4,15-16H2,(H,18,20)(H2,17,19,21);1H
InChIKeyLTEPCUJPEGWJDG-UHFFFAOYSA-N
XLogP1.37
TPSA132.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.80
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]propane-1,3-diamine;hydrochloride?
The IUPAC name of 1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]propane-1,3-diamine;hydrochloride (CID 67330076) is 1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]propane-1,3-diamine;hydrochloride.
What is the SMILES notation for 1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]propane-1,3-diamine;hydrochloride?
The canonical SMILES for 1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]propane-1,3-diamine;hydrochloride is Cl.NCCC(N)c1ccnc2[nH]cc(-c3ccnc(N)n3)c12.
What is the InChIKey of 1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]propane-1,3-diamine;hydrochloride?
The InChIKey is LTEPCUJPEGWJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N7.ClH/c15-4-1-10(16)8-2-5-18-13-12(8)9(7-20-13)11-3-6-19-14(17)21-11;/h2-3,5-7,10H,1,4,15-16H2,(H,18,20)(H2,17,19,21);1H.
What are the key properties of 1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]propane-1,3-diamine;hydrochloride?
1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]propane-1,3-diamine;hydrochloride has a molecular weight of 319.80 g/mol, XLogP of 1.37, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]propane-1,3-diamine;hydrochloride is sourced from PubChem (CID 67330076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).