3-[7-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]benzamide

C29H26N8O — CID 66877792

IUPAC3-[7-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]benzamide
SMILESCN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccnc3c(-c4cccc(C(N)=O)c4)c(-c4ccncc4)nn23)cn1
InChIInChI=1S/C29H26N8O/c1-35-16-23-14-22(35)17-36(23)25-6-5-21(15-33-25)24-9-12-32-29-26(19-3-2-4-20(13-19)28(30)38)27(34-37(24)29)18-7-10-31-11-8-18/h2-13,15,22-23H,14,16-17H2,1H3,(H2,30,38)/t22-,23-/m0/s1
InChIKeySFMQBENVVBXGTH-GOTSBHOMSA-N
MW502.58 g/mol
LogP3.51
Rot. Bonds5

About 3-[7-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]benzamide

3-[7-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]benzamide (PubChem CID 66877792) has the molecular formula C29H26N8O and a molecular weight of 502.58 g/mol. Its IUPAC name is 3-[7-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]benzamide.

Molecular Properties

Compound Name3-[7-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]benzamide
PubChem CID66877792
Molecular FormulaC29H26N8O
Molecular Weight502.58 g/mol
Exact Mass502.22
IUPAC Name3-[7-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]benzamide
SMILESCN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccnc3c(-c4cccc(C(N)=O)c4)c(-c4ccncc4)nn23)cn1
InChIInChI=1S/C29H26N8O/c1-35-16-23-14-22(35)17-36(23)25-6-5-21(15-33-25)24-9-12-32-29-26(19-3-2-4-20(13-19)28(30)38)27(34-37(24)29)18-7-10-31-11-8-18/h2-13,15,22-23H,14,16-17H2,1H3,(H2,30,38)/t22-,23-/m0/s1
InChIKeySFMQBENVVBXGTH-GOTSBHOMSA-N
XLogP3.51
TPSA105.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[7-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]benzamide?
The IUPAC name of 3-[7-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]benzamide (CID 66877792) is 3-[7-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]benzamide.
What is the SMILES notation for 3-[7-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]benzamide?
The canonical SMILES for 3-[7-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]benzamide is CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccnc3c(-c4cccc(C(N)=O)c4)c(-c4ccncc4)nn23)cn1.
What is the InChIKey of 3-[7-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]benzamide?
The InChIKey is SFMQBENVVBXGTH-GOTSBHOMSA-N. The full InChI is InChI=1S/C29H26N8O/c1-35-16-23-14-22(35)17-36(23)25-6-5-21(15-33-25)24-9-12-32-29-26(19-3-2-4-20(13-19)28(30)38)27(34-37(24)29)18-7-10-31-11-8-18/h2-13,15,22-23H,14,16-17H2,1H3,(H2,30,38)/t22-,23-/m0/s1.
What are the key properties of 3-[7-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]benzamide?
3-[7-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]benzamide has a molecular weight of 502.58 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]benzamide is sourced from PubChem (CID 66877792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).