3-[7-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2,6-difluorophenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-methanimidoylaniline

C29H24F2N8 — CID 143857945

IUPAC3-[7-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2,6-difluorophenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-methanimidoylaniline
SMILES[H]/N=C/c1c(N)cccc1-c1c(-c2ccncc2)nn2c(-c3c(F)cc(N4CC5CC4CN5)cc3F)ccnc12
InChIInChI=1S/C29H24F2N8/c30-22-11-18(38-15-17-10-19(38)14-36-17)12-23(31)27(22)25-6-9-35-29-26(20-2-1-3-24(33)21(20)13-32)28(37-39(25)29)16-4-7-34-8-5-16/h1-9,11-13,17,19,32,36H,10,14-15,33H2/b32-13+
InChIKeyQOIGVKHGNHLSCM-JJKQSNDFSA-N
MW522.56 g/mol
LogP4.53
Rot. Bonds5

About 3-[7-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2,6-difluorophenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-methanimidoylaniline

3-[7-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2,6-difluorophenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-methanimidoylaniline (PubChem CID 143857945) has the molecular formula C29H24F2N8 and a molecular weight of 522.56 g/mol. Its IUPAC name is 3-[7-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2,6-difluorophenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-methanimidoylaniline.

Molecular Properties

Compound Name3-[7-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2,6-difluorophenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-methanimidoylaniline
PubChem CID143857945
Molecular FormulaC29H24F2N8
Molecular Weight522.56 g/mol
Exact Mass522.21
IUPAC Name3-[7-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2,6-difluorophenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-methanimidoylaniline
SMILES[H]/N=C/c1c(N)cccc1-c1c(-c2ccncc2)nn2c(-c3c(F)cc(N4CC5CC4CN5)cc3F)ccnc12
InChIInChI=1S/C29H24F2N8/c30-22-11-18(38-15-17-10-19(38)14-36-17)12-23(31)27(22)25-6-9-35-29-26(20-2-1-3-24(33)21(20)13-32)28(37-39(25)29)16-4-7-34-8-5-16/h1-9,11-13,17,19,32,36H,10,14-15,33H2/b32-13+
InChIKeyQOIGVKHGNHLSCM-JJKQSNDFSA-N
XLogP4.53
TPSA108.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.56
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2,6-difluorophenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-methanimidoylaniline?
The IUPAC name of 3-[7-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2,6-difluorophenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-methanimidoylaniline (CID 143857945) is 3-[7-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2,6-difluorophenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-methanimidoylaniline.
What is the SMILES notation for 3-[7-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2,6-difluorophenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-methanimidoylaniline?
The canonical SMILES for 3-[7-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2,6-difluorophenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-methanimidoylaniline is [H]/N=C/c1c(N)cccc1-c1c(-c2ccncc2)nn2c(-c3c(F)cc(N4CC5CC4CN5)cc3F)ccnc12.
What is the InChIKey of 3-[7-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2,6-difluorophenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-methanimidoylaniline?
The InChIKey is QOIGVKHGNHLSCM-JJKQSNDFSA-N. The full InChI is InChI=1S/C29H24F2N8/c30-22-11-18(38-15-17-10-19(38)14-36-17)12-23(31)27(22)25-6-9-35-29-26(20-2-1-3-24(33)21(20)13-32)28(37-39(25)29)16-4-7-34-8-5-16/h1-9,11-13,17,19,32,36H,10,14-15,33H2/b32-13+.
What are the key properties of 3-[7-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2,6-difluorophenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-methanimidoylaniline?
3-[7-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2,6-difluorophenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-methanimidoylaniline has a molecular weight of 522.56 g/mol, XLogP of 4.53, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2,6-difluorophenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-methanimidoylaniline is sourced from PubChem (CID 143857945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).