[amino-[4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]piperidine-3-carbonyl]amino]phenyl]methylidene]carbamic acid

C27H28N8O5S — CID 123600626

About [amino-[4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]piperidine-3-carbonyl]amino]phenyl]methylidene]carbamic acid

[amino-[4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]piperidine-3-carbonyl]amino]phenyl]methylidene]carbamic acid (PubChem CID 123600626) has the molecular formula C27H28N8O5S and a molecular weight of 576.64 g/mol. Its IUPAC name is [amino-[4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]piperidine-3-carbonyl]amino]phenyl]methylidene]carbamic acid.

Molecular Properties

• Compound Name: [amino-[4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]piperidine-3-carbonyl]amino]phenyl]methylidene]carbamic acid
• PubChem CID: 123600626
• Molecular Formula: C27H28N8O5S
• Molecular Weight: 576.64 g/mol
• Exact Mass: 576.19
• IUPAC Name: [amino-[4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]piperidine-3-carbonyl]amino]phenyl]methylidene]carbamic acid
• SMILES: COc1ccc(Nc2nc(N3CCCC(C(=O)Nc4ccc(C(N)=NC(=O)O)cc4)C3)nc3scnc23)cc1OC
• InChI: InChI=1S/C27H28N8O5S/c1-39-19-10-9-18(12-20(19)40-2)30-23-21-25(41-14-29-21)34-26(33-23)35-11-3-4-16(13-35)24(36)31-17-7-5-15(6-8-17)22(28)32-27(37)38/h5-10,12,14,16H,3-4,11,13H2,1-2H3,(H2,28,32)(H,31,36)(H,37,38)(H,30,33,34)
• InChIKey: PYXNQCNVKDBQJB-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 177.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.64
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [amino-[4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]piperidine-3-carbonyl]amino]phenyl]methylidene]carbamic acid?

The IUPAC name of [amino-[4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]piperidine-3-carbonyl]amino]phenyl]methylidene]carbamic acid (CID 123600626) is [amino-[4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]piperidine-3-carbonyl]amino]phenyl]methylidene]carbamic acid.

What is the SMILES notation for [amino-[4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]piperidine-3-carbonyl]amino]phenyl]methylidene]carbamic acid?

The canonical SMILES for [amino-[4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]piperidine-3-carbonyl]amino]phenyl]methylidene]carbamic acid is COc1ccc(Nc2nc(N3CCCC(C(=O)Nc4ccc(C(N)=NC(=O)O)cc4)C3)nc3scnc23)cc1OC.

What is the InChIKey of [amino-[4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]piperidine-3-carbonyl]amino]phenyl]methylidene]carbamic acid?

The InChIKey is PYXNQCNVKDBQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O5S/c1-39-19-10-9-18(12-20(19)40-2)30-23-21-25(41-14-29-21)34-26(33-23)35-11-3-4-16(13-35)24(36)31-17-7-5-15(6-8-17)22(28)32-27(37)38/h5-10,12,14,16H,3-4,11,13H2,1-2H3,(H2,28,32)(H,31,36)(H,37,38)(H,30,33,34).

What are the key properties of [amino-[4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]piperidine-3-carbonyl]amino]phenyl]methylidene]carbamic acid?

[amino-[4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]piperidine-3-carbonyl]amino]phenyl]methylidene]carbamic acid has a molecular weight of 576.64 g/mol, XLogP of 4.09, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [amino-[4-[[1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]piperidine-3-carbonyl]amino]phenyl]methylidene]carbamic acid is sourced from PubChem (CID 123600626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).