N-(oxan-2-yloxy)-2-[4-[4-[2-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide

C32H40N6O6S — CID 58844923

IUPACN-(oxan-2-yloxy)-2-[4-[4-[2-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide
SMILESO=C(NOC1CCCCO1)c1cnc(N2CCN(S(=O)(=O)c3ccc(-c4ccccc4OCCN4CCCC4)cc3)CC2)nc1
InChIInChI=1S/C32H40N6O6S/c39-31(35-44-30-9-3-6-21-43-30)26-23-33-32(34-24-26)37-16-18-38(19-17-37)45(40,41)27-12-10-25(11-13-27)28-7-1-2-8-29(28)42-22-20-36-14-4-5-15-36/h1-2,7-8,10-13,23-24,30H,3-6,9,14-22H2,(H,35,39)
InChIKeyHGAGPSCRJBZISG-UHFFFAOYSA-N
MW636.78 g/mol
LogP3.32
Rot. Bonds11

About N-(oxan-2-yloxy)-2-[4-[4-[2-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide

N-(oxan-2-yloxy)-2-[4-[4-[2-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide (PubChem CID 58844923) has the molecular formula C32H40N6O6S and a molecular weight of 636.78 g/mol. Its IUPAC name is N-(oxan-2-yloxy)-2-[4-[4-[2-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(oxan-2-yloxy)-2-[4-[4-[2-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide
PubChem CID58844923
Molecular FormulaC32H40N6O6S
Molecular Weight636.78 g/mol
Exact Mass636.27
IUPAC NameN-(oxan-2-yloxy)-2-[4-[4-[2-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide
SMILESO=C(NOC1CCCCO1)c1cnc(N2CCN(S(=O)(=O)c3ccc(-c4ccccc4OCCN4CCCC4)cc3)CC2)nc1
InChIInChI=1S/C32H40N6O6S/c39-31(35-44-30-9-3-6-21-43-30)26-23-33-32(34-24-26)37-16-18-38(19-17-37)45(40,41)27-12-10-25(11-13-27)28-7-1-2-8-29(28)42-22-20-36-14-4-5-15-36/h1-2,7-8,10-13,23-24,30H,3-6,9,14-22H2,(H,35,39)
InChIKeyHGAGPSCRJBZISG-UHFFFAOYSA-N
XLogP3.32
TPSA126.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.78
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(oxan-2-yloxy)-2-[4-[4-[2-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-(oxan-2-yloxy)-2-[4-[4-[2-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide (CID 58844923) is N-(oxan-2-yloxy)-2-[4-[4-[2-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(oxan-2-yloxy)-2-[4-[4-[2-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-(oxan-2-yloxy)-2-[4-[4-[2-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide is O=C(NOC1CCCCO1)c1cnc(N2CCN(S(=O)(=O)c3ccc(-c4ccccc4OCCN4CCCC4)cc3)CC2)nc1.
What is the InChIKey of N-(oxan-2-yloxy)-2-[4-[4-[2-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is HGAGPSCRJBZISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O6S/c39-31(35-44-30-9-3-6-21-43-30)26-23-33-32(34-24-26)37-16-18-38(19-17-37)45(40,41)27-12-10-25(11-13-27)28-7-1-2-8-29(28)42-22-20-36-14-4-5-15-36/h1-2,7-8,10-13,23-24,30H,3-6,9,14-22H2,(H,35,39).
What are the key properties of N-(oxan-2-yloxy)-2-[4-[4-[2-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide?
N-(oxan-2-yloxy)-2-[4-[4-[2-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 636.78 g/mol, XLogP of 3.32, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-2-yloxy)-2-[4-[4-[2-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 58844923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).