1-[2-(benzenesulfonyl)piperazin-1-yl]-3-[(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)amino]propan-1-one

C27H27N7O3S — CID 69184532

IUPAC1-[2-(benzenesulfonyl)piperazin-1-yl]-3-[(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)amino]propan-1-one
SMILESO=C(CCNc1cc(-c2cccnc2)nc(-c2ccccn2)n1)N1CCNCC1S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H27N7O3S/c35-25(34-16-15-29-19-26(34)38(36,37)21-8-2-1-3-9-21)11-14-31-24-17-23(20-7-6-12-28-18-20)32-27(33-24)22-10-4-5-13-30-22/h1-10,12-13,17-18,26,29H,11,14-16,19H2,(H,31,32,33)
InChIKeyFUKQJKTZZRIDBU-UHFFFAOYSA-N
MW529.63 g/mol
LogP2.63
Rot. Bonds8

About 1-[2-(benzenesulfonyl)piperazin-1-yl]-3-[(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)amino]propan-1-one

1-[2-(benzenesulfonyl)piperazin-1-yl]-3-[(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)amino]propan-1-one (PubChem CID 69184532) has the molecular formula C27H27N7O3S and a molecular weight of 529.63 g/mol. Its IUPAC name is 1-[2-(benzenesulfonyl)piperazin-1-yl]-3-[(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)amino]propan-1-one.

Molecular Properties

Compound Name1-[2-(benzenesulfonyl)piperazin-1-yl]-3-[(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)amino]propan-1-one
PubChem CID69184532
Molecular FormulaC27H27N7O3S
Molecular Weight529.63 g/mol
Exact Mass529.19
IUPAC Name1-[2-(benzenesulfonyl)piperazin-1-yl]-3-[(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)amino]propan-1-one
SMILESO=C(CCNc1cc(-c2cccnc2)nc(-c2ccccn2)n1)N1CCNCC1S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H27N7O3S/c35-25(34-16-15-29-19-26(34)38(36,37)21-8-2-1-3-9-21)11-14-31-24-17-23(20-7-6-12-28-18-20)32-27(33-24)22-10-4-5-13-30-22/h1-10,12-13,17-18,26,29H,11,14-16,19H2,(H,31,32,33)
InChIKeyFUKQJKTZZRIDBU-UHFFFAOYSA-N
XLogP2.63
TPSA130.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.63
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonyl)piperazin-1-yl]-3-[(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)amino]propan-1-one?
The IUPAC name of 1-[2-(benzenesulfonyl)piperazin-1-yl]-3-[(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)amino]propan-1-one (CID 69184532) is 1-[2-(benzenesulfonyl)piperazin-1-yl]-3-[(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)amino]propan-1-one.
What is the SMILES notation for 1-[2-(benzenesulfonyl)piperazin-1-yl]-3-[(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)amino]propan-1-one?
The canonical SMILES for 1-[2-(benzenesulfonyl)piperazin-1-yl]-3-[(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)amino]propan-1-one is O=C(CCNc1cc(-c2cccnc2)nc(-c2ccccn2)n1)N1CCNCC1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[2-(benzenesulfonyl)piperazin-1-yl]-3-[(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)amino]propan-1-one?
The InChIKey is FUKQJKTZZRIDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O3S/c35-25(34-16-15-29-19-26(34)38(36,37)21-8-2-1-3-9-21)11-14-31-24-17-23(20-7-6-12-28-18-20)32-27(33-24)22-10-4-5-13-30-22/h1-10,12-13,17-18,26,29H,11,14-16,19H2,(H,31,32,33).
What are the key properties of 1-[2-(benzenesulfonyl)piperazin-1-yl]-3-[(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)amino]propan-1-one?
1-[2-(benzenesulfonyl)piperazin-1-yl]-3-[(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)amino]propan-1-one has a molecular weight of 529.63 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonyl)piperazin-1-yl]-3-[(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)amino]propan-1-one is sourced from PubChem (CID 69184532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).