acetonitrile;ethane;2-methylsulfonyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine

C26H33N5O3S — CID 163374664

IUPACacetonitrile;ethane;2-methylsulfonyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine
SMILESCC.CC#N.CS(=O)(=O)c1nc2c(c(N3CCNCC3)n1)CCC(c1cccc3ccccc13)O2
InChIInChI=1S/C22H24N4O3S.C2H3N.C2H6/c1-30(27,28)22-24-20(26-13-11-23-12-14-26)18-9-10-19(29-21(18)25-22)17-8-4-6-15-5-2-3-7-16(15)17;1-2-3;1-2/h2-8,19,23H,9-14H2,1H3;1H3;1-2H3
InChIKeyGXXHWXFKRUSZQW-UHFFFAOYSA-N
MW495.65 g/mol
LogP4.07
Rot. Bonds3

About acetonitrile;ethane;2-methylsulfonyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine

acetonitrile;ethane;2-methylsulfonyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine (PubChem CID 163374664) has the molecular formula C26H33N5O3S and a molecular weight of 495.65 g/mol. Its IUPAC name is acetonitrile;ethane;2-methylsulfonyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine.

Molecular Properties

Compound Nameacetonitrile;ethane;2-methylsulfonyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine
PubChem CID163374664
Molecular FormulaC26H33N5O3S
Molecular Weight495.65 g/mol
Exact Mass495.23
IUPAC Nameacetonitrile;ethane;2-methylsulfonyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine
SMILESCC.CC#N.CS(=O)(=O)c1nc2c(c(N3CCNCC3)n1)CCC(c1cccc3ccccc13)O2
InChIInChI=1S/C22H24N4O3S.C2H3N.C2H6/c1-30(27,28)22-24-20(26-13-11-23-12-14-26)18-9-10-19(29-21(18)25-22)17-8-4-6-15-5-2-3-7-16(15)17;1-2-3;1-2/h2-8,19,23H,9-14H2,1H3;1H3;1-2H3
InChIKeyGXXHWXFKRUSZQW-UHFFFAOYSA-N
XLogP4.07
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;ethane;2-methylsulfonyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine?
The IUPAC name of acetonitrile;ethane;2-methylsulfonyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine (CID 163374664) is acetonitrile;ethane;2-methylsulfonyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine.
What is the SMILES notation for acetonitrile;ethane;2-methylsulfonyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine?
The canonical SMILES for acetonitrile;ethane;2-methylsulfonyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine is CC.CC#N.CS(=O)(=O)c1nc2c(c(N3CCNCC3)n1)CCC(c1cccc3ccccc13)O2.
What is the InChIKey of acetonitrile;ethane;2-methylsulfonyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine?
The InChIKey is GXXHWXFKRUSZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S.C2H3N.C2H6/c1-30(27,28)22-24-20(26-13-11-23-12-14-26)18-9-10-19(29-21(18)25-22)17-8-4-6-15-5-2-3-7-16(15)17;1-2-3;1-2/h2-8,19,23H,9-14H2,1H3;1H3;1-2H3.
What are the key properties of acetonitrile;ethane;2-methylsulfonyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine?
acetonitrile;ethane;2-methylsulfonyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine has a molecular weight of 495.65 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;ethane;2-methylsulfonyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidine is sourced from PubChem (CID 163374664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).