3-(6-pyridazin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde

C17H17N7O — CID 164573002

IUPAC3-(6-pyridazin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde
SMILESO=CN1C2CCC1CN(c1ncnc3[nH]c(-c4ccnnc4)cc13)C2
InChIInChI=1S/C17H17N7O/c25-10-24-12-1-2-13(24)8-23(7-12)17-14-5-15(11-3-4-20-21-6-11)22-16(14)18-9-19-17/h3-6,9-10,12-13H,1-2,7-8H2,(H,18,19,22)
InChIKeyMJVSIQSGZISVLL-UHFFFAOYSA-N
MW335.37 g/mol
LogP1.22
Rot. Bonds3

About 3-(6-pyridazin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde

3-(6-pyridazin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde (PubChem CID 164573002) has the molecular formula C17H17N7O and a molecular weight of 335.37 g/mol. Its IUPAC name is 3-(6-pyridazin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde.

Molecular Properties

Compound Name3-(6-pyridazin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde
PubChem CID164573002
Molecular FormulaC17H17N7O
Molecular Weight335.37 g/mol
Exact Mass335.15
IUPAC Name3-(6-pyridazin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde
SMILESO=CN1C2CCC1CN(c1ncnc3[nH]c(-c4ccnnc4)cc13)C2
InChIInChI=1S/C17H17N7O/c25-10-24-12-1-2-13(24)8-23(7-12)17-14-5-15(11-3-4-20-21-6-11)22-16(14)18-9-19-17/h3-6,9-10,12-13H,1-2,7-8H2,(H,18,19,22)
InChIKeyMJVSIQSGZISVLL-UHFFFAOYSA-N
XLogP1.22
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 3-[6-(2-methyl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164572767
[(1S,2R)-2-fluorocyclopropyl]-[3-[6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 167161431
2-methylpropyl 3-[6-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164572745
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride
CID 175983112
tert-butyl 3-[6-(3-fluoro-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164572920
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(3-fluoro-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 167161351
N-[4-[4-(4-cyclopropylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide
CID 174225568
4-[[(3R)-3-aminopiperidin-1-yl]methyl]-N-[4-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]pyridine-2-carboxamide
CID 172556647
1-(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 18008426
N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-[1-(1-prop-2-enoylazetidin-3-yl)piperidin-4-yl]acetamide
CID 164539057
N-[4-[4-(4-hydroxy-4-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide
CID 167122217
N-[4-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide
CID 172556639

Frequently Asked Questions

What is the IUPAC name of 3-(6-pyridazin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde?
The IUPAC name of 3-(6-pyridazin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde (CID 164573002) is 3-(6-pyridazin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde.
What is the SMILES notation for 3-(6-pyridazin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde?
The canonical SMILES for 3-(6-pyridazin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde is O=CN1C2CCC1CN(c1ncnc3[nH]c(-c4ccnnc4)cc13)C2.
What is the InChIKey of 3-(6-pyridazin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde?
The InChIKey is MJVSIQSGZISVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O/c25-10-24-12-1-2-13(24)8-23(7-12)17-14-5-15(11-3-4-20-21-6-11)22-16(14)18-9-19-17/h3-6,9-10,12-13H,1-2,7-8H2,(H,18,19,22).
What are the key properties of 3-(6-pyridazin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde?
3-(6-pyridazin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde has a molecular weight of 335.37 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-pyridazin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde is sourced from PubChem (CID 164573002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).