3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[(2S)-4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]-2-methylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide

C42H49N11O4 — CID 169081326

IUPAC3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[(2S)-4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]-2-methylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1cc(-c2cc(Nc3ccc(N4CCN(CCc5ccc(N6CCC(=O)NC6=O)cc5)C[C@@H]4C)cn3)ncn2)ccc1[C@@H](C)NC(=O)c1nc(C(C)(C)C)no1
InChIInChI=1S/C42H49N11O4/c1-26-21-30(9-13-33(26)28(3)46-38(55)39-49-40(50-57-39)42(4,5)6)34-22-36(45-25-44-34)47-35-14-12-32(23-43-35)52-20-19-51(24-27(52)2)17-15-29-7-10-31(11-8-29)53-18-16-37(54)48-41(53)56/h7-14,21-23,25,27-28H,15-20,24H2,1-6H3,(H,46,55)(H,48,54,56)(H,43,44,45,47)/t27-,28+/m0/s1
InChIKeyIFISVDOJTJUTBK-WUFINQPMSA-N
MW771.93 g/mol
LogP5.96
Rot. Bonds11

About 3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[(2S)-4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]-2-methylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide

3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[(2S)-4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]-2-methylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 169081326) has the molecular formula C42H49N11O4 and a molecular weight of 771.93 g/mol. Its IUPAC name is 3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[(2S)-4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]-2-methylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[(2S)-4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]-2-methylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID169081326
Molecular FormulaC42H49N11O4
Molecular Weight771.93 g/mol
Exact Mass771.40
IUPAC Name3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[(2S)-4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]-2-methylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1cc(-c2cc(Nc3ccc(N4CCN(CCc5ccc(N6CCC(=O)NC6=O)cc5)C[C@@H]4C)cn3)ncn2)ccc1[C@@H](C)NC(=O)c1nc(C(C)(C)C)no1
InChIInChI=1S/C42H49N11O4/c1-26-21-30(9-13-33(26)28(3)46-38(55)39-49-40(50-57-39)42(4,5)6)34-22-36(45-25-44-34)47-35-14-12-32(23-43-35)52-20-19-51(24-27(52)2)17-15-29-7-10-31(11-8-29)53-18-16-37(54)48-41(53)56/h7-14,21-23,25,27-28H,15-20,24H2,1-6H3,(H,46,55)(H,48,54,56)(H,43,44,45,47)/t27-,28+/m0/s1
InChIKeyIFISVDOJTJUTBK-WUFINQPMSA-N
XLogP5.96
TPSA174.61 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.93
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[(2S)-4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]-2-methylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-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 3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[(2S)-4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]-2-methylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[(2S)-4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]-2-methylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 169081326) is 3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[(2S)-4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]-2-methylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[(2S)-4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]-2-methylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[(2S)-4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]-2-methylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide is Cc1cc(-c2cc(Nc3ccc(N4CCN(CCc5ccc(N6CCC(=O)NC6=O)cc5)C[C@@H]4C)cn3)ncn2)ccc1[C@@H](C)NC(=O)c1nc(C(C)(C)C)no1.
What is the InChIKey of 3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[(2S)-4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]-2-methylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is IFISVDOJTJUTBK-WUFINQPMSA-N. The full InChI is InChI=1S/C42H49N11O4/c1-26-21-30(9-13-33(26)28(3)46-38(55)39-49-40(50-57-39)42(4,5)6)34-22-36(45-25-44-34)47-35-14-12-32(23-43-35)52-20-19-51(24-27(52)2)17-15-29-7-10-31(11-8-29)53-18-16-37(54)48-41(53)56/h7-14,21-23,25,27-28H,15-20,24H2,1-6H3,(H,46,55)(H,48,54,56)(H,43,44,45,47)/t27-,28+/m0/s1.
What are the key properties of 3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[(2S)-4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]-2-methylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?
3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[(2S)-4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]-2-methylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 771.93 g/mol, XLogP of 5.96, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[(1R)-1-[4-[6-[[5-[(2S)-4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]-2-methylpiperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 169081326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).