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

C26H29N9O4 — CID 135356054

IUPAC(5R)-5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid
SMILESCn1cc(Nc2nccc(-c3ccc4c(c3)CN(C(=O)O)CC[C@H]4NC(=O)c3noc(C(C)(C)C)n3)n2)cn1
InChIInChI=1S/C26H29N9O4/c1-26(2,3)23-32-21(33-39-23)22(36)30-20-8-10-35(25(37)38)13-16-11-15(5-6-18(16)20)19-7-9-27-24(31-19)29-17-12-28-34(4)14-17/h5-7,9,11-12,14,20H,8,10,13H2,1-4H3,(H,30,36)(H,37,38)(H,27,29,31)/t20-/m1/s1
InChIKeyZWZPYGMSJVFRDU-HXUWFJFHSA-N
MW531.58 g/mol
LogP3.66
Rot. Bonds5

About (5R)-5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-8-[2-[(1-methylpyrazol-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-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid (PubChem CID 135356054) has the molecular formula C26H29N9O4 and a molecular weight of 531.58 g/mol. Its IUPAC name is (5R)-5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-8-[2-[(1-methylpyrazol-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-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid
PubChem CID135356054
Molecular FormulaC26H29N9O4
Molecular Weight531.58 g/mol
Exact Mass531.23
IUPAC Name(5R)-5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid
SMILESCn1cc(Nc2nccc(-c3ccc4c(c3)CN(C(=O)O)CC[C@H]4NC(=O)c3noc(C(C)(C)C)n3)n2)cn1
InChIInChI=1S/C26H29N9O4/c1-26(2,3)23-32-21(33-39-23)22(36)30-20-8-10-35(25(37)38)13-16-11-15(5-6-18(16)20)19-7-9-27-24(31-19)29-17-12-28-34(4)14-17/h5-7,9,11-12,14,20H,8,10,13H2,1-4H3,(H,30,36)(H,37,38)(H,27,29,31)/t20-/m1/s1
InChIKeyZWZPYGMSJVFRDU-HXUWFJFHSA-N
XLogP3.66
TPSA164.19 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.58
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (5R)-5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-8-[2-[(1-methylpyrazol-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-methylpyrazol-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-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid (CID 135356054) is (5R)-5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-8-[2-[(1-methylpyrazol-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-methylpyrazol-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-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid is Cn1cc(Nc2nccc(-c3ccc4c(c3)CN(C(=O)O)CC[C@H]4NC(=O)c3noc(C(C)(C)C)n3)n2)cn1.
What is the InChIKey of (5R)-5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid?
The InChIKey is ZWZPYGMSJVFRDU-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H29N9O4/c1-26(2,3)23-32-21(33-39-23)22(36)30-20-8-10-35(25(37)38)13-16-11-15(5-6-18(16)20)19-7-9-27-24(31-19)29-17-12-28-34(4)14-17/h5-7,9,11-12,14,20H,8,10,13H2,1-4H3,(H,30,36)(H,37,38)(H,27,29,31)/t20-/m1/s1.
What are the key properties of (5R)-5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-8-[2-[(1-methylpyrazol-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-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid has a molecular weight of 531.58 g/mol, XLogP of 3.66, 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-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid is sourced from PubChem (CID 135356054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).