4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride

C16H20ClN7 — CID 175983112

IUPAC4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride
SMILESCl.Cn1cc(-c2cc3c(N4CC5CCC(C4)N5)ncnc3[nH]2)cn1
InChIInChI=1S/C16H19N7.ClH/c1-22-6-10(5-19-22)14-4-13-15(21-14)17-9-18-16(13)23-7-11-2-3-12(8-23)20-11;/h4-6,9,11-12,20H,2-3,7-8H2,1H3,(H,17,18,21);1H
InChIKeyPBZKVZHECZMLAM-UHFFFAOYSA-N
MW345.84 g/mol
LogP1.72
Rot. Bonds2

About 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride (PubChem CID 175983112) has the molecular formula C16H20ClN7 and a molecular weight of 345.84 g/mol. Its IUPAC name is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride.

Molecular Properties

Compound Name4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride
PubChem CID175983112
Molecular FormulaC16H20ClN7
Molecular Weight345.84 g/mol
Exact Mass345.15
IUPAC Name4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride
SMILESCl.Cn1cc(-c2cc3c(N4CC5CCC(C4)N5)ncnc3[nH]2)cn1
InChIInChI=1S/C16H19N7.ClH/c1-22-6-10(5-19-22)14-4-13-15(21-14)17-9-18-16(13)23-7-11-2-3-12(8-23)20-11;/h4-6,9,11-12,20H,2-3,7-8H2,1H3,(H,17,18,21);1H
InChIKeyPBZKVZHECZMLAM-UHFFFAOYSA-N
XLogP1.72
TPSA74.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.84
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride?
The IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride (CID 175983112) is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride.
What is the SMILES notation for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride?
The canonical SMILES for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride is Cl.Cn1cc(-c2cc3c(N4CC5CCC(C4)N5)ncnc3[nH]2)cn1.
What is the InChIKey of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride?
The InChIKey is PBZKVZHECZMLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7.ClH/c1-22-6-10(5-19-22)14-4-13-15(21-14)17-9-18-16(13)23-7-11-2-3-12(8-23)20-11;/h4-6,9,11-12,20H,2-3,7-8H2,1H3,(H,17,18,21);1H.
What are the key properties of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride?
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride has a molecular weight of 345.84 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride is sourced from PubChem (CID 175983112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).