5-tert-butyl-N-[(5S)-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-3-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide

C26H31N9O4S — CID 137358435

IUPAC5-tert-butyl-N-[(5S)-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-3-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESCc1[nH]ncc1Nc1nccc(-c2ccc3c(c2)CCN(S(C)(=O)=O)C[C@H]3NC(=O)c2nnc(C(C)(C)C)o2)n1
InChIInChI=1S/C26H31N9O4S/c1-15-20(13-28-32-15)31-25-27-10-8-19(30-25)17-6-7-18-16(12-17)9-11-35(40(5,37)38)14-21(18)29-22(36)23-33-34-24(39-23)26(2,3)4/h6-8,10,12-13,21H,9,11,14H2,1-5H3,(H,28,32)(H,29,36)(H,27,30,31)/t21-/m1/s1
InChIKeyHZJUHLCNSOFQLF-OAQYLSRUSA-N
MW565.66 g/mol
LogP2.89
Rot. Bonds6

About 5-tert-butyl-N-[(5S)-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-3-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide

5-tert-butyl-N-[(5S)-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-3-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 137358435) has the molecular formula C26H31N9O4S and a molecular weight of 565.66 g/mol. Its IUPAC name is 5-tert-butyl-N-[(5S)-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-3-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(5S)-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-3-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID137358435
Molecular FormulaC26H31N9O4S
Molecular Weight565.66 g/mol
Exact Mass565.22
IUPAC Name5-tert-butyl-N-[(5S)-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-3-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESCc1[nH]ncc1Nc1nccc(-c2ccc3c(c2)CCN(S(C)(=O)=O)C[C@H]3NC(=O)c2nnc(C(C)(C)C)o2)n1
InChIInChI=1S/C26H31N9O4S/c1-15-20(13-28-32-15)31-25-27-10-8-19(30-25)17-6-7-18-16(12-17)9-11-35(40(5,37)38)14-21(18)29-22(36)23-33-34-24(39-23)26(2,3)4/h6-8,10,12-13,21H,9,11,14H2,1-5H3,(H,28,32)(H,29,36)(H,27,30,31)/t21-/m1/s1
InChIKeyHZJUHLCNSOFQLF-OAQYLSRUSA-N
XLogP2.89
TPSA171.89 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.66
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(5S)-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-3-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-tert-butyl-N-[(5S)-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-3-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide (CID 137358435) is 5-tert-butyl-N-[(5S)-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-3-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[(5S)-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-3-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[(5S)-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-3-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide is Cc1[nH]ncc1Nc1nccc(-c2ccc3c(c2)CCN(S(C)(=O)=O)C[C@H]3NC(=O)c2nnc(C(C)(C)C)o2)n1.
What is the InChIKey of 5-tert-butyl-N-[(5S)-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-3-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is HZJUHLCNSOFQLF-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H31N9O4S/c1-15-20(13-28-32-15)31-25-27-10-8-19(30-25)17-6-7-18-16(12-17)9-11-35(40(5,37)38)14-21(18)29-22(36)23-33-34-24(39-23)26(2,3)4/h6-8,10,12-13,21H,9,11,14H2,1-5H3,(H,28,32)(H,29,36)(H,27,30,31)/t21-/m1/s1.
What are the key properties of 5-tert-butyl-N-[(5S)-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-3-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide?
5-tert-butyl-N-[(5S)-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-3-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 565.66 g/mol, XLogP of 2.89, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(5S)-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-3-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 137358435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).