5-(ethylamino)-3-methyl-7-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]pyrido[4,3-d]pyrimidin-4-one

C22H27N5O3S — CID 66959220

IUPAC5-(ethylamino)-3-methyl-7-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]pyrido[4,3-d]pyrimidin-4-one
SMILESCCNc1nc(-c2ccc(S(=O)(=O)CCN3CCCC3)cc2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C22H27N5O3S/c1-3-23-21-20-19(24-15-26(2)22(20)28)14-18(25-21)16-6-8-17(9-7-16)31(29,30)13-12-27-10-4-5-11-27/h6-9,14-15H,3-5,10-13H2,1-2H3,(H,23,25)
InChIKeyIOLOITXUEZRKIL-UHFFFAOYSA-N
MW441.56 g/mol
LogP2.30
Rot. Bonds7

About 5-(ethylamino)-3-methyl-7-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]pyrido[4,3-d]pyrimidin-4-one

5-(ethylamino)-3-methyl-7-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]pyrido[4,3-d]pyrimidin-4-one (PubChem CID 66959220) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is 5-(ethylamino)-3-methyl-7-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(ethylamino)-3-methyl-7-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]pyrido[4,3-d]pyrimidin-4-one
PubChem CID66959220
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name5-(ethylamino)-3-methyl-7-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]pyrido[4,3-d]pyrimidin-4-one
SMILESCCNc1nc(-c2ccc(S(=O)(=O)CCN3CCCC3)cc2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C22H27N5O3S/c1-3-23-21-20-19(24-15-26(2)22(20)28)14-18(25-21)16-6-8-17(9-7-16)31(29,30)13-12-27-10-4-5-11-27/h6-9,14-15H,3-5,10-13H2,1-2H3,(H,23,25)
InChIKeyIOLOITXUEZRKIL-UHFFFAOYSA-N
XLogP2.30
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(ethylamino)-3-methyl-7-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 5-(ethylamino)-3-methyl-7-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]pyrido[4,3-d]pyrimidin-4-one (CID 66959220) is 5-(ethylamino)-3-methyl-7-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(ethylamino)-3-methyl-7-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(ethylamino)-3-methyl-7-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]pyrido[4,3-d]pyrimidin-4-one is CCNc1nc(-c2ccc(S(=O)(=O)CCN3CCCC3)cc2)cc2ncn(C)c(=O)c12.
What is the InChIKey of 5-(ethylamino)-3-methyl-7-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is IOLOITXUEZRKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-3-23-21-20-19(24-15-26(2)22(20)28)14-18(25-21)16-6-8-17(9-7-16)31(29,30)13-12-27-10-4-5-11-27/h6-9,14-15H,3-5,10-13H2,1-2H3,(H,23,25).
What are the key properties of 5-(ethylamino)-3-methyl-7-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]pyrido[4,3-d]pyrimidin-4-one?
5-(ethylamino)-3-methyl-7-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 441.56 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethylamino)-3-methyl-7-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66959220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).