methyl 4-[[6-[3-(tert-butylcarbamoyl)phenoxy]-5-chloro-3-pyridinyl]amino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylate

C26H27ClN6O4 — CID 24852929

About methyl 4-[[6-[3-(tert-butylcarbamoyl)phenoxy]-5-chloro-3-pyridinyl]amino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylate

methyl 4-[[6-[3-(tert-butylcarbamoyl)phenoxy]-5-chloro-3-pyridinyl]amino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylate (PubChem CID 24852929) has the molecular formula C26H27ClN6O4 and a molecular weight of 522.99 g/mol. Its IUPAC name is methyl 4-[[6-[3-(tert-butylcarbamoyl)phenoxy]-5-chloro-3-pyridinyl]amino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[6-[3-(tert-butylcarbamoyl)phenoxy]-5-chloro-3-pyridinyl]amino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylate
• PubChem CID: 24852929
• Molecular Formula: C26H27ClN6O4
• Molecular Weight: 522.99 g/mol
• Exact Mass: 522.18
• IUPAC Name: methyl 4-[[6-[3-(tert-butylcarbamoyl)phenoxy]-5-chloro-3-pyridinyl]amino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylate
• SMILES: COC(=O)C1=Cc2c(ncnc2Nc2cnc(Oc3cccc(C(=O)NC(C)(C)C)c3)c(Cl)c2)NCC1
• InChI: InChI=1S/C26H27ClN6O4/c1-26(2,3)33-23(34)15-6-5-7-18(10-15)37-24-20(27)12-17(13-29-24)32-22-19-11-16(25(35)36-4)8-9-28-21(19)30-14-31-22/h5-7,10-14H,8-9H2,1-4H3,(H,33,34)(H2,28,30,31,32)
• InChIKey: WEUNNFOBTRCCHV-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 127.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.99
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[3-(tert-butylcarbamoyl)phenoxy]-5-chloro-3-pyridinyl]amino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylate?

The IUPAC name of methyl 4-[[6-[3-(tert-butylcarbamoyl)phenoxy]-5-chloro-3-pyridinyl]amino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylate (CID 24852929) is methyl 4-[[6-[3-(tert-butylcarbamoyl)phenoxy]-5-chloro-3-pyridinyl]amino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylate.

What is the SMILES notation for methyl 4-[[6-[3-(tert-butylcarbamoyl)phenoxy]-5-chloro-3-pyridinyl]amino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylate?

The canonical SMILES for methyl 4-[[6-[3-(tert-butylcarbamoyl)phenoxy]-5-chloro-3-pyridinyl]amino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylate is COC(=O)C1=Cc2c(ncnc2Nc2cnc(Oc3cccc(C(=O)NC(C)(C)C)c3)c(Cl)c2)NCC1.

What is the InChIKey of methyl 4-[[6-[3-(tert-butylcarbamoyl)phenoxy]-5-chloro-3-pyridinyl]amino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylate?

The InChIKey is WEUNNFOBTRCCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O4/c1-26(2,3)33-23(34)15-6-5-7-18(10-15)37-24-20(27)12-17(13-29-24)32-22-19-11-16(25(35)36-4)8-9-28-21(19)30-14-31-22/h5-7,10-14H,8-9H2,1-4H3,(H,33,34)(H2,28,30,31,32).

What are the key properties of methyl 4-[[6-[3-(tert-butylcarbamoyl)phenoxy]-5-chloro-3-pyridinyl]amino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylate?

methyl 4-[[6-[3-(tert-butylcarbamoyl)phenoxy]-5-chloro-3-pyridinyl]amino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylate has a molecular weight of 522.99 g/mol, XLogP of 4.96, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[6-[3-(tert-butylcarbamoyl)phenoxy]-5-chloro-3-pyridinyl]amino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylate is sourced from PubChem (CID 24852929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).