5-methylsulfonyl-1-[6-[1-(5-phenylmethoxypyrimidin-2-yl)piperidin-4-yl]oxypyrimidin-4-yl]-2,3-dihydroindole

C29H30N6O4S — CID 53326992

IUPAC5-methylsulfonyl-1-[6-[1-(5-phenylmethoxypyrimidin-2-yl)piperidin-4-yl]oxypyrimidin-4-yl]-2,3-dihydroindole
SMILESCS(=O)(=O)c1ccc2c(c1)CCN2c1cc(OC2CCN(c3ncc(OCc4ccccc4)cn3)CC2)ncn1
InChIInChI=1S/C29H30N6O4S/c1-40(36,37)25-7-8-26-22(15-25)9-14-35(26)27-16-28(33-20-32-27)39-23-10-12-34(13-11-23)29-30-17-24(18-31-29)38-19-21-5-3-2-4-6-21/h2-8,15-18,20,23H,9-14,19H2,1H3
InChIKeyRFDZCGSJCWKYHE-UHFFFAOYSA-N
MW558.66 g/mol
LogP3.99
Rot. Bonds8

About 5-methylsulfonyl-1-[6-[1-(5-phenylmethoxypyrimidin-2-yl)piperidin-4-yl]oxypyrimidin-4-yl]-2,3-dihydroindole

5-methylsulfonyl-1-[6-[1-(5-phenylmethoxypyrimidin-2-yl)piperidin-4-yl]oxypyrimidin-4-yl]-2,3-dihydroindole (PubChem CID 53326992) has the molecular formula C29H30N6O4S and a molecular weight of 558.66 g/mol. Its IUPAC name is 5-methylsulfonyl-1-[6-[1-(5-phenylmethoxypyrimidin-2-yl)piperidin-4-yl]oxypyrimidin-4-yl]-2,3-dihydroindole.

Molecular Properties

Compound Name5-methylsulfonyl-1-[6-[1-(5-phenylmethoxypyrimidin-2-yl)piperidin-4-yl]oxypyrimidin-4-yl]-2,3-dihydroindole
PubChem CID53326992
Molecular FormulaC29H30N6O4S
Molecular Weight558.66 g/mol
Exact Mass558.20
IUPAC Name5-methylsulfonyl-1-[6-[1-(5-phenylmethoxypyrimidin-2-yl)piperidin-4-yl]oxypyrimidin-4-yl]-2,3-dihydroindole
SMILESCS(=O)(=O)c1ccc2c(c1)CCN2c1cc(OC2CCN(c3ncc(OCc4ccccc4)cn3)CC2)ncn1
InChIInChI=1S/C29H30N6O4S/c1-40(36,37)25-7-8-26-22(15-25)9-14-35(26)27-16-28(33-20-32-27)39-23-10-12-34(13-11-23)29-30-17-24(18-31-29)38-19-21-5-3-2-4-6-21/h2-8,15-18,20,23H,9-14,19H2,1H3
InChIKeyRFDZCGSJCWKYHE-UHFFFAOYSA-N
XLogP3.99
TPSA110.64 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.66
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-1-[6-[1-(5-phenylmethoxypyrimidin-2-yl)piperidin-4-yl]oxypyrimidin-4-yl]-2,3-dihydroindole?
The IUPAC name of 5-methylsulfonyl-1-[6-[1-(5-phenylmethoxypyrimidin-2-yl)piperidin-4-yl]oxypyrimidin-4-yl]-2,3-dihydroindole (CID 53326992) is 5-methylsulfonyl-1-[6-[1-(5-phenylmethoxypyrimidin-2-yl)piperidin-4-yl]oxypyrimidin-4-yl]-2,3-dihydroindole.
What is the SMILES notation for 5-methylsulfonyl-1-[6-[1-(5-phenylmethoxypyrimidin-2-yl)piperidin-4-yl]oxypyrimidin-4-yl]-2,3-dihydroindole?
The canonical SMILES for 5-methylsulfonyl-1-[6-[1-(5-phenylmethoxypyrimidin-2-yl)piperidin-4-yl]oxypyrimidin-4-yl]-2,3-dihydroindole is CS(=O)(=O)c1ccc2c(c1)CCN2c1cc(OC2CCN(c3ncc(OCc4ccccc4)cn3)CC2)ncn1.
What is the InChIKey of 5-methylsulfonyl-1-[6-[1-(5-phenylmethoxypyrimidin-2-yl)piperidin-4-yl]oxypyrimidin-4-yl]-2,3-dihydroindole?
The InChIKey is RFDZCGSJCWKYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O4S/c1-40(36,37)25-7-8-26-22(15-25)9-14-35(26)27-16-28(33-20-32-27)39-23-10-12-34(13-11-23)29-30-17-24(18-31-29)38-19-21-5-3-2-4-6-21/h2-8,15-18,20,23H,9-14,19H2,1H3.
What are the key properties of 5-methylsulfonyl-1-[6-[1-(5-phenylmethoxypyrimidin-2-yl)piperidin-4-yl]oxypyrimidin-4-yl]-2,3-dihydroindole?
5-methylsulfonyl-1-[6-[1-(5-phenylmethoxypyrimidin-2-yl)piperidin-4-yl]oxypyrimidin-4-yl]-2,3-dihydroindole has a molecular weight of 558.66 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-1-[6-[1-(5-phenylmethoxypyrimidin-2-yl)piperidin-4-yl]oxypyrimidin-4-yl]-2,3-dihydroindole is sourced from PubChem (CID 53326992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).