4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-N-methyl-2-(pyrazolo[1,5-a]pyrimidin-2-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine

C24H24FN9 — CID 123537636

IUPAC4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-N-methyl-2-(pyrazolo[1,5-a]pyrimidin-2-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Cc3cc4ncccn4n3)nc(N3CC4CC3CC4N)c12
InChIInChI=1S/C24H24FN9/c1-27-18-7-13(25)6-16-21-23(31-22(16)18)29-19(8-14-9-20-28-3-2-4-34(20)32-14)30-24(21)33-11-12-5-15(33)10-17(12)26/h2-4,6-7,9,12,15,17,27H,5,8,10-11,26H2,1H3,(H,29,30,31)
InChIKeyJUJAZXKCCGJKBM-UHFFFAOYSA-N
MW457.52 g/mol
LogP2.85
Rot. Bonds4

About 4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-N-methyl-2-(pyrazolo[1,5-a]pyrimidin-2-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine

4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-N-methyl-2-(pyrazolo[1,5-a]pyrimidin-2-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine (PubChem CID 123537636) has the molecular formula C24H24FN9 and a molecular weight of 457.52 g/mol. Its IUPAC name is 4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-N-methyl-2-(pyrazolo[1,5-a]pyrimidin-2-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine.

Molecular Properties

Compound Name4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-N-methyl-2-(pyrazolo[1,5-a]pyrimidin-2-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine
PubChem CID123537636
Molecular FormulaC24H24FN9
Molecular Weight457.52 g/mol
Exact Mass457.21
IUPAC Name4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-N-methyl-2-(pyrazolo[1,5-a]pyrimidin-2-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Cc3cc4ncccn4n3)nc(N3CC4CC3CC4N)c12
InChIInChI=1S/C24H24FN9/c1-27-18-7-13(25)6-16-21-23(31-22(16)18)29-19(8-14-9-20-28-3-2-4-34(20)32-14)30-24(21)33-11-12-5-15(33)10-17(12)26/h2-4,6-7,9,12,15,17,27H,5,8,10-11,26H2,1H3,(H,29,30,31)
InChIKeyJUJAZXKCCGJKBM-UHFFFAOYSA-N
XLogP2.85
TPSA113.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-N-methyl-2-(pyrazolo[1,5-a]pyrimidin-2-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine with MolForge

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US20230339900, Example 20
CID 162761031
7-(2,6-difluoro-4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
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3-(1h-Indazol-4-yl)-7-(2-methyl-4-((1s,4s)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836427
7-(2-Fluoro-4-((1s,4s)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(1h-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836539
3-(1H-indazol-4-yl)-7-(4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)naphthalen-1-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836649
7-(2,3-difluoro-4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836748

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-N-methyl-2-(pyrazolo[1,5-a]pyrimidin-2-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine?
The IUPAC name of 4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-N-methyl-2-(pyrazolo[1,5-a]pyrimidin-2-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine (CID 123537636) is 4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-N-methyl-2-(pyrazolo[1,5-a]pyrimidin-2-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine.
What is the SMILES notation for 4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-N-methyl-2-(pyrazolo[1,5-a]pyrimidin-2-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine?
The canonical SMILES for 4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-N-methyl-2-(pyrazolo[1,5-a]pyrimidin-2-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine is CNc1cc(F)cc2c1[nH]c1nc(Cc3cc4ncccn4n3)nc(N3CC4CC3CC4N)c12.
What is the InChIKey of 4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-N-methyl-2-(pyrazolo[1,5-a]pyrimidin-2-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine?
The InChIKey is JUJAZXKCCGJKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN9/c1-27-18-7-13(25)6-16-21-23(31-22(16)18)29-19(8-14-9-20-28-3-2-4-34(20)32-14)30-24(21)33-11-12-5-15(33)10-17(12)26/h2-4,6-7,9,12,15,17,27H,5,8,10-11,26H2,1H3,(H,29,30,31).
What are the key properties of 4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-N-methyl-2-(pyrazolo[1,5-a]pyrimidin-2-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine?
4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-N-methyl-2-(pyrazolo[1,5-a]pyrimidin-2-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine has a molecular weight of 457.52 g/mol, XLogP of 2.85, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-6-fluoro-N-methyl-2-(pyrazolo[1,5-a]pyrimidin-2-ylmethyl)-9H-pyrimido[4,5-b]indol-8-amine is sourced from PubChem (CID 123537636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).