(5R)-5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid

C27H31N9O4 — CID 135355999

IUPAC(5R)-5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid
SMILESCc1c(Nc2nccc(-c3ccc4c(c3)CN(C(=O)O)CC[C@H]4NC(=O)c3noc(C(C)(C)C)n3)n2)cnn1C
InChIInChI=1S/C27H31N9O4/c1-15-21(13-29-35(15)5)32-25-28-10-8-19(31-25)16-6-7-18-17(12-16)14-36(26(38)39)11-9-20(18)30-23(37)22-33-24(40-34-22)27(2,3)4/h6-8,10,12-13,20H,9,11,14H2,1-5H3,(H,30,37)(H,38,39)(H,28,31,32)/t20-/m1/s1
InChIKeyYDMHQSRKKAEUMM-HXUWFJFHSA-N
MW545.60 g/mol
LogP3.96
Rot. Bonds5

About (5R)-5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid

(5R)-5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid (PubChem CID 135355999) has the molecular formula C27H31N9O4 and a molecular weight of 545.60 g/mol. Its IUPAC name is (5R)-5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid.

Molecular Properties

Compound Name(5R)-5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid
PubChem CID135355999
Molecular FormulaC27H31N9O4
Molecular Weight545.60 g/mol
Exact Mass545.25
IUPAC Name(5R)-5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid
SMILESCc1c(Nc2nccc(-c3ccc4c(c3)CN(C(=O)O)CC[C@H]4NC(=O)c3noc(C(C)(C)C)n3)n2)cnn1C
InChIInChI=1S/C27H31N9O4/c1-15-21(13-29-35(15)5)32-25-28-10-8-19(31-25)16-6-7-18-17(12-16)14-36(26(38)39)11-9-20(18)30-23(37)22-33-24(40-34-22)27(2,3)4/h6-8,10,12-13,20H,9,11,14H2,1-5H3,(H,30,37)(H,38,39)(H,28,31,32)/t20-/m1/s1
InChIKeyYDMHQSRKKAEUMM-HXUWFJFHSA-N
XLogP3.96
TPSA164.19 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.60
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (5R)-5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid?
The IUPAC name of (5R)-5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid (CID 135355999) is (5R)-5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid.
What is the SMILES notation for (5R)-5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid?
The canonical SMILES for (5R)-5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid is Cc1c(Nc2nccc(-c3ccc4c(c3)CN(C(=O)O)CC[C@H]4NC(=O)c3noc(C(C)(C)C)n3)n2)cnn1C.
What is the InChIKey of (5R)-5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid?
The InChIKey is YDMHQSRKKAEUMM-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H31N9O4/c1-15-21(13-29-35(15)5)32-25-28-10-8-19(31-25)16-6-7-18-17(12-16)14-36(26(38)39)11-9-20(18)30-23(37)22-33-24(40-34-22)27(2,3)4/h6-8,10,12-13,20H,9,11,14H2,1-5H3,(H,30,37)(H,38,39)(H,28,31,32)/t20-/m1/s1.
What are the key properties of (5R)-5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid?
(5R)-5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid has a molecular weight of 545.60 g/mol, XLogP of 3.96, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid is sourced from PubChem (CID 135355999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).