2-[3-[8-(4-methylbenzoyl)imidazo[1,5-a]pyrimidin-4-yl]phenyl]pent-4-yne-1-sulfonamide

C25H22N4O3S — CID 91469036

IUPAC2-[3-[8-(4-methylbenzoyl)imidazo[1,5-a]pyrimidin-4-yl]phenyl]pent-4-yne-1-sulfonamide
SMILESC#CCC(CS(N)(=O)=O)c1cccc(-c2ccnc3c(C(=O)c4ccc(C)cc4)ncn23)c1
InChIInChI=1S/C25H22N4O3S/c1-3-5-21(15-33(26,31)32)19-6-4-7-20(14-19)22-12-13-27-25-23(28-16-29(22)25)24(30)18-10-8-17(2)9-11-18/h1,4,6-14,16,21H,5,15H2,2H3,(H2,26,31,32)
InChIKeyICFDZZMPXCQVPY-UHFFFAOYSA-N
MW458.54 g/mol
LogP3.33
Rot. Bonds7

About 2-[3-[8-(4-methylbenzoyl)imidazo[1,5-a]pyrimidin-4-yl]phenyl]pent-4-yne-1-sulfonamide

2-[3-[8-(4-methylbenzoyl)imidazo[1,5-a]pyrimidin-4-yl]phenyl]pent-4-yne-1-sulfonamide (PubChem CID 91469036) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is 2-[3-[8-(4-methylbenzoyl)imidazo[1,5-a]pyrimidin-4-yl]phenyl]pent-4-yne-1-sulfonamide.

Molecular Properties

Compound Name2-[3-[8-(4-methylbenzoyl)imidazo[1,5-a]pyrimidin-4-yl]phenyl]pent-4-yne-1-sulfonamide
PubChem CID91469036
Molecular FormulaC25H22N4O3S
Molecular Weight458.54 g/mol
Exact Mass458.14
IUPAC Name2-[3-[8-(4-methylbenzoyl)imidazo[1,5-a]pyrimidin-4-yl]phenyl]pent-4-yne-1-sulfonamide
SMILESC#CCC(CS(N)(=O)=O)c1cccc(-c2ccnc3c(C(=O)c4ccc(C)cc4)ncn23)c1
InChIInChI=1S/C25H22N4O3S/c1-3-5-21(15-33(26,31)32)19-6-4-7-20(14-19)22-12-13-27-25-23(28-16-29(22)25)24(30)18-10-8-17(2)9-11-18/h1,4,6-14,16,21H,5,15H2,2H3,(H2,26,31,32)
InChIKeyICFDZZMPXCQVPY-UHFFFAOYSA-N
XLogP3.33
TPSA107.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[8-(4-methylbenzoyl)imidazo[1,5-a]pyrimidin-4-yl]phenyl]pent-4-yne-1-sulfonamide?
The IUPAC name of 2-[3-[8-(4-methylbenzoyl)imidazo[1,5-a]pyrimidin-4-yl]phenyl]pent-4-yne-1-sulfonamide (CID 91469036) is 2-[3-[8-(4-methylbenzoyl)imidazo[1,5-a]pyrimidin-4-yl]phenyl]pent-4-yne-1-sulfonamide.
What is the SMILES notation for 2-[3-[8-(4-methylbenzoyl)imidazo[1,5-a]pyrimidin-4-yl]phenyl]pent-4-yne-1-sulfonamide?
The canonical SMILES for 2-[3-[8-(4-methylbenzoyl)imidazo[1,5-a]pyrimidin-4-yl]phenyl]pent-4-yne-1-sulfonamide is C#CCC(CS(N)(=O)=O)c1cccc(-c2ccnc3c(C(=O)c4ccc(C)cc4)ncn23)c1.
What is the InChIKey of 2-[3-[8-(4-methylbenzoyl)imidazo[1,5-a]pyrimidin-4-yl]phenyl]pent-4-yne-1-sulfonamide?
The InChIKey is ICFDZZMPXCQVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S/c1-3-5-21(15-33(26,31)32)19-6-4-7-20(14-19)22-12-13-27-25-23(28-16-29(22)25)24(30)18-10-8-17(2)9-11-18/h1,4,6-14,16,21H,5,15H2,2H3,(H2,26,31,32).
What are the key properties of 2-[3-[8-(4-methylbenzoyl)imidazo[1,5-a]pyrimidin-4-yl]phenyl]pent-4-yne-1-sulfonamide?
2-[3-[8-(4-methylbenzoyl)imidazo[1,5-a]pyrimidin-4-yl]phenyl]pent-4-yne-1-sulfonamide has a molecular weight of 458.54 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[8-(4-methylbenzoyl)imidazo[1,5-a]pyrimidin-4-yl]phenyl]pent-4-yne-1-sulfonamide is sourced from PubChem (CID 91469036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).