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

C24H24ClN5O2S — CID 25061360

IUPAC2-[4-[1-(4-chloro-3-methylsulfonylphenyl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile
SMILESCc1ccc(N2CCc3ncnc(NC(C)c4ccc(Cl)c(S(C)(=O)=O)c4)c3C2)c(C#N)c1
InChIInChI=1S/C24H24ClN5O2S/c1-15-4-7-22(18(10-15)12-26)30-9-8-21-19(13-30)24(28-14-27-21)29-16(2)17-5-6-20(25)23(11-17)33(3,31)32/h4-7,10-11,14,16H,8-9,13H2,1-3H3,(H,27,28,29)
InChIKeyIUVDXBRGFXCMBT-UHFFFAOYSA-N
MW482.01 g/mol
LogP4.45
Rot. Bonds5

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

2-[4-[1-(4-chloro-3-methylsulfonylphenyl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile (PubChem CID 25061360) has the molecular formula C24H24ClN5O2S and a molecular weight of 482.01 g/mol. Its IUPAC name is 2-[4-[1-(4-chloro-3-methylsulfonylphenyl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile.

Molecular Properties

Compound Name2-[4-[1-(4-chloro-3-methylsulfonylphenyl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile
PubChem CID25061360
Molecular FormulaC24H24ClN5O2S
Molecular Weight482.01 g/mol
Exact Mass481.13
IUPAC Name2-[4-[1-(4-chloro-3-methylsulfonylphenyl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile
SMILESCc1ccc(N2CCc3ncnc(NC(C)c4ccc(Cl)c(S(C)(=O)=O)c4)c3C2)c(C#N)c1
InChIInChI=1S/C24H24ClN5O2S/c1-15-4-7-22(18(10-15)12-26)30-9-8-21-19(13-30)24(28-14-27-21)29-16(2)17-5-6-20(25)23(11-17)33(3,31)32/h4-7,10-11,14,16H,8-9,13H2,1-3H3,(H,27,28,29)
InChIKeyIUVDXBRGFXCMBT-UHFFFAOYSA-N
XLogP4.45
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.01
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-chloro-3-methylsulfonylphenyl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile?
The IUPAC name of 2-[4-[1-(4-chloro-3-methylsulfonylphenyl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile (CID 25061360) is 2-[4-[1-(4-chloro-3-methylsulfonylphenyl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile.
What is the SMILES notation for 2-[4-[1-(4-chloro-3-methylsulfonylphenyl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile?
The canonical SMILES for 2-[4-[1-(4-chloro-3-methylsulfonylphenyl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile is Cc1ccc(N2CCc3ncnc(NC(C)c4ccc(Cl)c(S(C)(=O)=O)c4)c3C2)c(C#N)c1.
What is the InChIKey of 2-[4-[1-(4-chloro-3-methylsulfonylphenyl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile?
The InChIKey is IUVDXBRGFXCMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O2S/c1-15-4-7-22(18(10-15)12-26)30-9-8-21-19(13-30)24(28-14-27-21)29-16(2)17-5-6-20(25)23(11-17)33(3,31)32/h4-7,10-11,14,16H,8-9,13H2,1-3H3,(H,27,28,29).
What are the key properties of 2-[4-[1-(4-chloro-3-methylsulfonylphenyl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile?
2-[4-[1-(4-chloro-3-methylsulfonylphenyl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile has a molecular weight of 482.01 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-chloro-3-methylsulfonylphenyl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile is sourced from PubChem (CID 25061360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).