4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-1,4-diazabicyclo[3.2.2]nonane

C28H31N7 — CID 158539289

IUPAC4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-1,4-diazabicyclo[3.2.2]nonane
SMILESCCn1cc(-c2ccnc(Cc3ccc(N4CCN5CCC4CC5)cc3)n2)c(-c2cccnc2)n1
InChIInChI=1S/C28H31N7/c1-2-34-20-25(28(32-34)22-4-3-12-29-19-22)26-9-13-30-27(31-26)18-21-5-7-23(8-6-21)35-17-16-33-14-10-24(35)11-15-33/h3-9,12-13,19-20,24H,2,10-11,14-18H2,1H3
InChIKeyHOHZRVHCDCRDLI-UHFFFAOYSA-N
MW465.61 g/mol
LogP4.30
Rot. Bonds6

About 4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-1,4-diazabicyclo[3.2.2]nonane

4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-1,4-diazabicyclo[3.2.2]nonane (PubChem CID 158539289) has the molecular formula C28H31N7 and a molecular weight of 465.61 g/mol. Its IUPAC name is 4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-1,4-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-1,4-diazabicyclo[3.2.2]nonane
PubChem CID158539289
Molecular FormulaC28H31N7
Molecular Weight465.61 g/mol
Exact Mass465.26
IUPAC Name4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-1,4-diazabicyclo[3.2.2]nonane
SMILESCCn1cc(-c2ccnc(Cc3ccc(N4CCN5CCC4CC5)cc3)n2)c(-c2cccnc2)n1
InChIInChI=1S/C28H31N7/c1-2-34-20-25(28(32-34)22-4-3-12-29-19-22)26-9-13-30-27(31-26)18-21-5-7-23(8-6-21)35-17-16-33-14-10-24(35)11-15-33/h3-9,12-13,19-20,24H,2,10-11,14-18H2,1H3
InChIKeyHOHZRVHCDCRDLI-UHFFFAOYSA-N
XLogP4.30
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.61
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-1,4-diazabicyclo[3.2.2]nonane?
The IUPAC name of 4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-1,4-diazabicyclo[3.2.2]nonane (CID 158539289) is 4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-1,4-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for 4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-1,4-diazabicyclo[3.2.2]nonane?
The canonical SMILES for 4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-1,4-diazabicyclo[3.2.2]nonane is CCn1cc(-c2ccnc(Cc3ccc(N4CCN5CCC4CC5)cc3)n2)c(-c2cccnc2)n1.
What is the InChIKey of 4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-1,4-diazabicyclo[3.2.2]nonane?
The InChIKey is HOHZRVHCDCRDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7/c1-2-34-20-25(28(32-34)22-4-3-12-29-19-22)26-9-13-30-27(31-26)18-21-5-7-23(8-6-21)35-17-16-33-14-10-24(35)11-15-33/h3-9,12-13,19-20,24H,2,10-11,14-18H2,1H3.
What are the key properties of 4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-1,4-diazabicyclo[3.2.2]nonane?
4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-1,4-diazabicyclo[3.2.2]nonane has a molecular weight of 465.61 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-1,4-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 158539289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).