N-[4-[6-amino-5-cyano-2-[[6-(3-oxobutyl)-2-pyridinyl]methylsulfanyl]pyrimidin-4-yl]phenyl]acetamide

C23H22N6O2S — CID 59555438

IUPACN-[4-[6-amino-5-cyano-2-[[6-(3-oxobutyl)-2-pyridinyl]methylsulfanyl]pyrimidin-4-yl]phenyl]acetamide
SMILESCC(=O)CCc1cccc(CSc2nc(N)c(C#N)c(-c3ccc(NC(C)=O)cc3)n2)n1
InChIInChI=1S/C23H22N6O2S/c1-14(30)6-9-17-4-3-5-19(27-17)13-32-23-28-21(20(12-24)22(25)29-23)16-7-10-18(11-8-16)26-15(2)31/h3-5,7-8,10-11H,6,9,13H2,1-2H3,(H,26,31)(H2,25,28,29)
InChIKeyMZGQIHGAOARZAW-UHFFFAOYSA-N
MW446.54 g/mol
LogP3.76
Rot. Bonds8

About N-[4-[6-amino-5-cyano-2-[[6-(3-oxobutyl)-2-pyridinyl]methylsulfanyl]pyrimidin-4-yl]phenyl]acetamide

N-[4-[6-amino-5-cyano-2-[[6-(3-oxobutyl)-2-pyridinyl]methylsulfanyl]pyrimidin-4-yl]phenyl]acetamide (PubChem CID 59555438) has the molecular formula C23H22N6O2S and a molecular weight of 446.54 g/mol. Its IUPAC name is N-[4-[6-amino-5-cyano-2-[[6-(3-oxobutyl)-2-pyridinyl]methylsulfanyl]pyrimidin-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[6-amino-5-cyano-2-[[6-(3-oxobutyl)-2-pyridinyl]methylsulfanyl]pyrimidin-4-yl]phenyl]acetamide
PubChem CID59555438
Molecular FormulaC23H22N6O2S
Molecular Weight446.54 g/mol
Exact Mass446.15
IUPAC NameN-[4-[6-amino-5-cyano-2-[[6-(3-oxobutyl)-2-pyridinyl]methylsulfanyl]pyrimidin-4-yl]phenyl]acetamide
SMILESCC(=O)CCc1cccc(CSc2nc(N)c(C#N)c(-c3ccc(NC(C)=O)cc3)n2)n1
InChIInChI=1S/C23H22N6O2S/c1-14(30)6-9-17-4-3-5-19(27-17)13-32-23-28-21(20(12-24)22(25)29-23)16-7-10-18(11-8-16)26-15(2)31/h3-5,7-8,10-11H,6,9,13H2,1-2H3,(H,26,31)(H2,25,28,29)
InChIKeyMZGQIHGAOARZAW-UHFFFAOYSA-N
XLogP3.76
TPSA134.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-amino-5-cyano-2-[[6-(3-oxobutyl)-2-pyridinyl]methylsulfanyl]pyrimidin-4-yl]phenyl]acetamide?
The IUPAC name of N-[4-[6-amino-5-cyano-2-[[6-(3-oxobutyl)-2-pyridinyl]methylsulfanyl]pyrimidin-4-yl]phenyl]acetamide (CID 59555438) is N-[4-[6-amino-5-cyano-2-[[6-(3-oxobutyl)-2-pyridinyl]methylsulfanyl]pyrimidin-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[6-amino-5-cyano-2-[[6-(3-oxobutyl)-2-pyridinyl]methylsulfanyl]pyrimidin-4-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[6-amino-5-cyano-2-[[6-(3-oxobutyl)-2-pyridinyl]methylsulfanyl]pyrimidin-4-yl]phenyl]acetamide is CC(=O)CCc1cccc(CSc2nc(N)c(C#N)c(-c3ccc(NC(C)=O)cc3)n2)n1.
What is the InChIKey of N-[4-[6-amino-5-cyano-2-[[6-(3-oxobutyl)-2-pyridinyl]methylsulfanyl]pyrimidin-4-yl]phenyl]acetamide?
The InChIKey is MZGQIHGAOARZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2S/c1-14(30)6-9-17-4-3-5-19(27-17)13-32-23-28-21(20(12-24)22(25)29-23)16-7-10-18(11-8-16)26-15(2)31/h3-5,7-8,10-11H,6,9,13H2,1-2H3,(H,26,31)(H2,25,28,29).
What are the key properties of N-[4-[6-amino-5-cyano-2-[[6-(3-oxobutyl)-2-pyridinyl]methylsulfanyl]pyrimidin-4-yl]phenyl]acetamide?
N-[4-[6-amino-5-cyano-2-[[6-(3-oxobutyl)-2-pyridinyl]methylsulfanyl]pyrimidin-4-yl]phenyl]acetamide has a molecular weight of 446.54 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-amino-5-cyano-2-[[6-(3-oxobutyl)-2-pyridinyl]methylsulfanyl]pyrimidin-4-yl]phenyl]acetamide is sourced from PubChem (CID 59555438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).