2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile

C23H24N6O2S — CID 91095028

IUPAC2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile
SMILESCOc1ccc(-c2csc(C(C#N)c3ccnc(NCCCN4CCCC4=O)n3)n2)cc1
InChIInChI=1S/C23H24N6O2S/c1-31-17-7-5-16(6-8-17)20-15-32-22(27-20)18(14-24)19-9-11-26-23(28-19)25-10-3-13-29-12-2-4-21(29)30/h5-9,11,15,18H,2-4,10,12-13H2,1H3,(H,25,26,28)
InChIKeyAIHXDLSFOBWNND-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.69
Rot. Bonds9

About 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile

2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile (PubChem CID 91095028) has the molecular formula C23H24N6O2S and a molecular weight of 448.55 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile
PubChem CID91095028
Molecular FormulaC23H24N6O2S
Molecular Weight448.55 g/mol
Exact Mass448.17
IUPAC Name2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile
SMILESCOc1ccc(-c2csc(C(C#N)c3ccnc(NCCCN4CCCC4=O)n3)n2)cc1
InChIInChI=1S/C23H24N6O2S/c1-31-17-7-5-16(6-8-17)20-15-32-22(27-20)18(14-24)19-9-11-26-23(28-19)25-10-3-13-29-12-2-4-21(29)30/h5-9,11,15,18H,2-4,10,12-13H2,1H3,(H,25,26,28)
InChIKeyAIHXDLSFOBWNND-UHFFFAOYSA-N
XLogP3.69
TPSA104.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile?
The IUPAC name of 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile (CID 91095028) is 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile?
The canonical SMILES for 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile is COc1ccc(-c2csc(C(C#N)c3ccnc(NCCCN4CCCC4=O)n3)n2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile?
The InChIKey is AIHXDLSFOBWNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2S/c1-31-17-7-5-16(6-8-17)20-15-32-22(27-20)18(14-24)19-9-11-26-23(28-19)25-10-3-13-29-12-2-4-21(29)30/h5-9,11,15,18H,2-4,10,12-13H2,1H3,(H,25,26,28).
What are the key properties of 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile?
2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile has a molecular weight of 448.55 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 91095028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).