5-methyl-2-[4-[1-(4-methyl-3-methylsulfonylphenyl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile

C25H27N5O2S — CID 25061363

IUPAC5-methyl-2-[4-[1-(4-methyl-3-methylsulfonylphenyl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile
SMILESCc1ccc(N2CCc3ncnc(NC(C)c4ccc(C)c(S(C)(=O)=O)c4)c3C2)c(C#N)c1
InChIInChI=1S/C25H27N5O2S/c1-16-5-8-23(20(11-16)13-26)30-10-9-22-21(14-30)25(28-15-27-22)29-18(3)19-7-6-17(2)24(12-19)33(4,31)32/h5-8,11-12,15,18H,9-10,14H2,1-4H3,(H,27,28,29)
InChIKeyKVLCLPVYVJIJBX-UHFFFAOYSA-N
MW461.59 g/mol
LogP4.10
Rot. Bonds5

About 5-methyl-2-[4-[1-(4-methyl-3-methylsulfonylphenyl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile

5-methyl-2-[4-[1-(4-methyl-3-methylsulfonylphenyl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile (PubChem CID 25061363) has the molecular formula C25H27N5O2S and a molecular weight of 461.59 g/mol. Its IUPAC name is 5-methyl-2-[4-[1-(4-methyl-3-methylsulfonylphenyl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile.

Molecular Properties

Compound Name5-methyl-2-[4-[1-(4-methyl-3-methylsulfonylphenyl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile
PubChem CID25061363
Molecular FormulaC25H27N5O2S
Molecular Weight461.59 g/mol
Exact Mass461.19
IUPAC Name5-methyl-2-[4-[1-(4-methyl-3-methylsulfonylphenyl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile
SMILESCc1ccc(N2CCc3ncnc(NC(C)c4ccc(C)c(S(C)(=O)=O)c4)c3C2)c(C#N)c1
InChIInChI=1S/C25H27N5O2S/c1-16-5-8-23(20(11-16)13-26)30-10-9-22-21(14-30)25(28-15-27-22)29-18(3)19-7-6-17(2)24(12-19)33(4,31)32/h5-8,11-12,15,18H,9-10,14H2,1-4H3,(H,27,28,29)
InChIKeyKVLCLPVYVJIJBX-UHFFFAOYSA-N
XLogP4.10
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-[1-(4-methyl-3-methylsulfonylphenyl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile?
The IUPAC name of 5-methyl-2-[4-[1-(4-methyl-3-methylsulfonylphenyl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile (CID 25061363) is 5-methyl-2-[4-[1-(4-methyl-3-methylsulfonylphenyl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile.
What is the SMILES notation for 5-methyl-2-[4-[1-(4-methyl-3-methylsulfonylphenyl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile?
The canonical SMILES for 5-methyl-2-[4-[1-(4-methyl-3-methylsulfonylphenyl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile is Cc1ccc(N2CCc3ncnc(NC(C)c4ccc(C)c(S(C)(=O)=O)c4)c3C2)c(C#N)c1.
What is the InChIKey of 5-methyl-2-[4-[1-(4-methyl-3-methylsulfonylphenyl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile?
The InChIKey is KVLCLPVYVJIJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S/c1-16-5-8-23(20(11-16)13-26)30-10-9-22-21(14-30)25(28-15-27-22)29-18(3)19-7-6-17(2)24(12-19)33(4,31)32/h5-8,11-12,15,18H,9-10,14H2,1-4H3,(H,27,28,29).
What are the key properties of 5-methyl-2-[4-[1-(4-methyl-3-methylsulfonylphenyl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile?
5-methyl-2-[4-[1-(4-methyl-3-methylsulfonylphenyl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile has a molecular weight of 461.59 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-[1-(4-methyl-3-methylsulfonylphenyl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile is sourced from PubChem (CID 25061363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).