4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(2-pyridin-2-ylsulfonylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide

C33H38ClN7O5S — CID 59484707

IUPAC4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(2-pyridin-2-ylsulfonylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
SMILESO=C(NCCS(=O)(=O)c1ccccn1)C1=Cc2c(ncnc2Nc2ccc(OC3CCN(C(=O)C4CCCC4)CC3)c(Cl)c2)NCC1
InChIInChI=1S/C33H38ClN7O5S/c34-27-20-24(8-9-28(27)46-25-11-16-41(17-12-25)33(43)22-5-1-2-6-22)40-31-26-19-23(10-14-36-30(26)38-21-39-31)32(42)37-15-18-47(44,45)29-7-3-4-13-35-29/h3-4,7-9,13,19-22,25H,1-2,5-6,10-12,14-18H2,(H,37,42)(H2,36,38,39,40)
InChIKeyHIRSMOWXPHWMBM-UHFFFAOYSA-N
MW680.23 g/mol
LogP4.62
Rot. Bonds10

About 4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(2-pyridin-2-ylsulfonylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide

4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(2-pyridin-2-ylsulfonylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide (PubChem CID 59484707) has the molecular formula C33H38ClN7O5S and a molecular weight of 680.23 g/mol. Its IUPAC name is 4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(2-pyridin-2-ylsulfonylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(2-pyridin-2-ylsulfonylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
PubChem CID59484707
Molecular FormulaC33H38ClN7O5S
Molecular Weight680.23 g/mol
Exact Mass679.23
IUPAC Name4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(2-pyridin-2-ylsulfonylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
SMILESO=C(NCCS(=O)(=O)c1ccccn1)C1=Cc2c(ncnc2Nc2ccc(OC3CCN(C(=O)C4CCCC4)CC3)c(Cl)c2)NCC1
InChIInChI=1S/C33H38ClN7O5S/c34-27-20-24(8-9-28(27)46-25-11-16-41(17-12-25)33(43)22-5-1-2-6-22)40-31-26-19-23(10-14-36-30(26)38-21-39-31)32(42)37-15-18-47(44,45)29-7-3-4-13-35-29/h3-4,7-9,13,19-22,25H,1-2,5-6,10-12,14-18H2,(H,37,42)(H2,36,38,39,40)
InChIKeyHIRSMOWXPHWMBM-UHFFFAOYSA-N
XLogP4.62
TPSA155.51 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.23
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(2-pyridin-2-ylsulfonylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide?
The IUPAC name of 4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(2-pyridin-2-ylsulfonylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide (CID 59484707) is 4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(2-pyridin-2-ylsulfonylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide.
What is the SMILES notation for 4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(2-pyridin-2-ylsulfonylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide?
The canonical SMILES for 4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(2-pyridin-2-ylsulfonylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide is O=C(NCCS(=O)(=O)c1ccccn1)C1=Cc2c(ncnc2Nc2ccc(OC3CCN(C(=O)C4CCCC4)CC3)c(Cl)c2)NCC1.
What is the InChIKey of 4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(2-pyridin-2-ylsulfonylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide?
The InChIKey is HIRSMOWXPHWMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClN7O5S/c34-27-20-24(8-9-28(27)46-25-11-16-41(17-12-25)33(43)22-5-1-2-6-22)40-31-26-19-23(10-14-36-30(26)38-21-39-31)32(42)37-15-18-47(44,45)29-7-3-4-13-35-29/h3-4,7-9,13,19-22,25H,1-2,5-6,10-12,14-18H2,(H,37,42)(H2,36,38,39,40).
What are the key properties of 4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(2-pyridin-2-ylsulfonylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide?
4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(2-pyridin-2-ylsulfonylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide has a molecular weight of 680.23 g/mol, XLogP of 4.62, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[1-(cyclopentanecarbonyl)piperidin-4-yl]oxyanilino]-N-(2-pyridin-2-ylsulfonylethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide is sourced from PubChem (CID 59484707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).