N-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine

C24H27N5O — CID 167502903

IUPACN-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine
SMILESCCN(c1ccc2c(n1)OCc1cc(-n3cccn3)ccc1-2)C1CC2CCC(C1)N2
InChIInChI=1S/C24H27N5O/c1-2-28(20-13-17-4-5-18(14-20)26-17)23-9-8-22-21-7-6-19(29-11-3-10-25-29)12-16(21)15-30-24(22)27-23/h3,6-12,17-18,20,26H,2,4-5,13-15H2,1H3
InChIKeyJIPVKNQAGURFTR-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.94
Rot. Bonds4

About N-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine

N-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine (PubChem CID 167502903) has the molecular formula C24H27N5O and a molecular weight of 401.51 g/mol. Its IUPAC name is N-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine.

Molecular Properties

Compound NameN-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine
PubChem CID167502903
Molecular FormulaC24H27N5O
Molecular Weight401.51 g/mol
Exact Mass401.22
IUPAC NameN-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine
SMILESCCN(c1ccc2c(n1)OCc1cc(-n3cccn3)ccc1-2)C1CC2CCC(C1)N2
InChIInChI=1S/C24H27N5O/c1-2-28(20-13-17-4-5-18(14-20)26-17)23-9-8-22-21-7-6-19(29-11-3-10-25-29)12-16(21)15-30-24(22)27-23/h3,6-12,17-18,20,26H,2,4-5,13-15H2,1H3
InChIKeyJIPVKNQAGURFTR-UHFFFAOYSA-N
XLogP3.94
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US11247990, Example 124
CID 138715241
2-N-(3-methoxyphenyl)-5-[1-(2-methylpropyl)pyrazol-4-yl]-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine
CID 142751205
2-N-(3-methoxyphenyl)-5-(1-propan-2-ylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine
CID 142751229
2-N-(3-methoxyphenyl)-5-(1-methylpyrazol-4-yl)-4-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine
CID 142751238
4-[3-cyclopropyl-1-(oxan-4-yl)pyrazol-5-yl]oxy-N-(1-imino-3,3-dimethyl-2-benzofuran-5-yl)pyridin-2-amine
CID 155451155
US12421228, Example 50
CID 155235190
US12421228, Example 56
CID 155235195
US12421228, Example 29
CID 155235214
US12421228, Example 51
CID 155235215
US12421228, Example 13
CID 155239850
US12421228, Example 49
CID 155240342
3-[6-[(2-Fluoro-4-pyrazol-1-ylphenyl)methyl]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane
CID 58414928

Frequently Asked Questions

What is the IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine?
The IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine (CID 167502903) is N-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine.
What is the SMILES notation for N-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine?
The canonical SMILES for N-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine is CCN(c1ccc2c(n1)OCc1cc(-n3cccn3)ccc1-2)C1CC2CCC(C1)N2.
What is the InChIKey of N-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine?
The InChIKey is JIPVKNQAGURFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O/c1-2-28(20-13-17-4-5-18(14-20)26-17)23-9-8-22-21-7-6-19(29-11-3-10-25-29)12-16(21)15-30-24(22)27-23/h3,6-12,17-18,20,26H,2,4-5,13-15H2,1H3.
What are the key properties of N-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine?
N-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine has a molecular weight of 401.51 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-amine is sourced from PubChem (CID 167502903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).