5-tert-butyl-N-[2-[2-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide

C29H35N9O2 — CID 135356158

IUPAC5-tert-butyl-N-[2-[2-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide
SMILESCN1CCn2ncc(Nc3nccc(-c4ccc5c(c4)CCCCC5NC(=O)c4noc(C(C)(C)C)n4)n3)c2C1
InChIInChI=1S/C29H35N9O2/c1-29(2,3)27-35-25(36-40-27)26(39)32-22-8-6-5-7-18-15-19(9-10-20(18)22)21-11-12-30-28(33-21)34-23-16-31-38-14-13-37(4)17-24(23)38/h9-12,15-16,22H,5-8,13-14,17H2,1-4H3,(H,32,39)(H,30,33,34)
InChIKeyOBZMSEANVQRGJE-UHFFFAOYSA-N
MW541.66 g/mol
LogP4.41
Rot. Bonds5

About 5-tert-butyl-N-[2-[2-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide

5-tert-butyl-N-[2-[2-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 135356158) has the molecular formula C29H35N9O2 and a molecular weight of 541.66 g/mol. Its IUPAC name is 5-tert-butyl-N-[2-[2-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[2-[2-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID135356158
Molecular FormulaC29H35N9O2
Molecular Weight541.66 g/mol
Exact Mass541.29
IUPAC Name5-tert-butyl-N-[2-[2-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide
SMILESCN1CCn2ncc(Nc3nccc(-c4ccc5c(c4)CCCCC5NC(=O)c4noc(C(C)(C)C)n4)n3)c2C1
InChIInChI=1S/C29H35N9O2/c1-29(2,3)27-35-25(36-40-27)26(39)32-22-8-6-5-7-18-15-19(9-10-20(18)22)21-11-12-30-28(33-21)34-23-16-31-38-14-13-37(4)17-24(23)38/h9-12,15-16,22H,5-8,13-14,17H2,1-4H3,(H,32,39)(H,30,33,34)
InChIKeyOBZMSEANVQRGJE-UHFFFAOYSA-N
XLogP4.41
TPSA126.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.66
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-tert-butyl-N-[2-[2-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[2-[2-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[2-[2-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide (CID 135356158) is 5-tert-butyl-N-[2-[2-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[2-[2-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[2-[2-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide is CN1CCn2ncc(Nc3nccc(-c4ccc5c(c4)CCCCC5NC(=O)c4noc(C(C)(C)C)n4)n3)c2C1.
What is the InChIKey of 5-tert-butyl-N-[2-[2-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is OBZMSEANVQRGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N9O2/c1-29(2,3)27-35-25(36-40-27)26(39)32-22-8-6-5-7-18-15-19(9-10-20(18)22)21-11-12-30-28(33-21)34-23-16-31-38-14-13-37(4)17-24(23)38/h9-12,15-16,22H,5-8,13-14,17H2,1-4H3,(H,32,39)(H,30,33,34).
What are the key properties of 5-tert-butyl-N-[2-[2-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide?
5-tert-butyl-N-[2-[2-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 541.66 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[2-[2-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 135356158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).