[3-[7-amino-6-ethyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone

C29H29N9O — CID 77261335

IUPAC[3-[7-amino-6-ethyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCCc1c(C2CC3CCC(C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C29H29N9O/c1-2-22-25(19-12-20-9-10-21(13-19)37(20)29(39)27-32-16-33-36-27)35-28-23(15-34-38(28)26(22)30)18-8-11-24(31-14-18)17-6-4-3-5-7-17/h3-8,11,14-16,19-21H,2,9-10,12-13,30H2,1H3,(H,32,33,36)
InChIKeyVHCRTCBSOVSCGT-UHFFFAOYSA-N
MW519.61 g/mol
LogP4.27
Rot. Bonds5

About [3-[7-amino-6-ethyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone

[3-[7-amino-6-ethyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 77261335) has the molecular formula C29H29N9O and a molecular weight of 519.61 g/mol. Its IUPAC name is [3-[7-amino-6-ethyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone.

Molecular Properties

Compound Name[3-[7-amino-6-ethyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
PubChem CID77261335
Molecular FormulaC29H29N9O
Molecular Weight519.61 g/mol
Exact Mass519.25
IUPAC Name[3-[7-amino-6-ethyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCCc1c(C2CC3CCC(C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C29H29N9O/c1-2-22-25(19-12-20-9-10-21(13-19)37(20)29(39)27-32-16-33-36-27)35-28-23(15-34-38(28)26(22)30)18-8-11-24(31-14-18)17-6-4-3-5-7-17/h3-8,11,14-16,19-21H,2,9-10,12-13,30H2,1H3,(H,32,33,36)
InChIKeyVHCRTCBSOVSCGT-UHFFFAOYSA-N
XLogP4.27
TPSA130.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.61
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [3-[7-amino-6-ethyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[7-amino-6-ethyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The IUPAC name of [3-[7-amino-6-ethyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone (CID 77261335) is [3-[7-amino-6-ethyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone.
What is the SMILES notation for [3-[7-amino-6-ethyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The canonical SMILES for [3-[7-amino-6-ethyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone is CCc1c(C2CC3CCC(C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.
What is the InChIKey of [3-[7-amino-6-ethyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The InChIKey is VHCRTCBSOVSCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N9O/c1-2-22-25(19-12-20-9-10-21(13-19)37(20)29(39)27-32-16-33-36-27)35-28-23(15-34-38(28)26(22)30)18-8-11-24(31-14-18)17-6-4-3-5-7-17/h3-8,11,14-16,19-21H,2,9-10,12-13,30H2,1H3,(H,32,33,36).
What are the key properties of [3-[7-amino-6-ethyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?
[3-[7-amino-6-ethyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 519.61 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[7-amino-6-ethyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 77261335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).