[5-methyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidin-6-yl]-spiro[indene-1,4'-piperidine]-1'-ylmethanone

C24H24N4OS — CID 26350544

IUPAC[5-methyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidin-6-yl]-spiro[indene-1,4'-piperidine]-1'-ylmethanone
SMILESC=CCNc1ncnc2sc(C(=O)N3CCC4(C=Cc5ccccc54)CC3)c(C)c12
InChIInChI=1S/C24H24N4OS/c1-3-12-25-21-19-16(2)20(30-22(19)27-15-26-21)23(29)28-13-10-24(11-14-28)9-8-17-6-4-5-7-18(17)24/h3-9,15H,1,10-14H2,2H3,(H,25,26,27)
InChIKeyAZYSBRJURBOLQC-UHFFFAOYSA-N
MW416.55 g/mol
LogP4.80
Rot. Bonds4

About [5-methyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidin-6-yl]-spiro[indene-1,4'-piperidine]-1'-ylmethanone

[5-methyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidin-6-yl]-spiro[indene-1,4'-piperidine]-1'-ylmethanone (PubChem CID 26350544) has the molecular formula C24H24N4OS and a molecular weight of 416.55 g/mol. Its IUPAC name is [5-methyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidin-6-yl]-spiro[indene-1,4'-piperidine]-1'-ylmethanone.

Molecular Properties

Compound Name[5-methyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidin-6-yl]-spiro[indene-1,4'-piperidine]-1'-ylmethanone
PubChem CID26350544
Molecular FormulaC24H24N4OS
Molecular Weight416.55 g/mol
Exact Mass416.17
IUPAC Name[5-methyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidin-6-yl]-spiro[indene-1,4'-piperidine]-1'-ylmethanone
SMILESC=CCNc1ncnc2sc(C(=O)N3CCC4(C=Cc5ccccc54)CC3)c(C)c12
InChIInChI=1S/C24H24N4OS/c1-3-12-25-21-19-16(2)20(30-22(19)27-15-26-21)23(29)28-13-10-24(11-14-28)9-8-17-6-4-5-7-18(17)24/h3-9,15H,1,10-14H2,2H3,(H,25,26,27)
InChIKeyAZYSBRJURBOLQC-UHFFFAOYSA-N
XLogP4.80
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[5-methyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidin-6-yl]methanone
CID 26345746
N-(2-hydroxy-2-phenylethyl)-N,5-dimethyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 118755794
N-(2-hydroxypropyl)-5-methyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 45220552
[4-[2-(dimethylamino)ethylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 42327099
[4-(3-methoxypropylamino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone
CID 42397338
[5-methyl-4-[(5-methylfuran-2-yl)methylamino]thieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 29085791
2,2-dimethyl-1-spiro[indene-1,4'-piperidine]-1'-ylpropan-1-one
CID 21307058
[4-(ethylamino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 42346611
3,4-dihydro-1H-isoquinolin-2-yl-[5-methyl-4-(thiophen-2-ylmethylamino)thieno[2,3-d]pyrimidin-6-yl]methanone
CID 26341898
[5-methyl-4-(2-morpholin-4-ylethylamino)thieno[2,3-d]pyrimidin-6-yl]-piperidin-1-ylmethanone
CID 28953252
azocan-1-yl-[4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone
CID 26398498
5-methyl-4-[(4-phenyloxan-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 118760154

Frequently Asked Questions

What is the IUPAC name of [5-methyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidin-6-yl]-spiro[indene-1,4'-piperidine]-1'-ylmethanone?
The IUPAC name of [5-methyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidin-6-yl]-spiro[indene-1,4'-piperidine]-1'-ylmethanone (CID 26350544) is [5-methyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidin-6-yl]-spiro[indene-1,4'-piperidine]-1'-ylmethanone.
What is the SMILES notation for [5-methyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidin-6-yl]-spiro[indene-1,4'-piperidine]-1'-ylmethanone?
The canonical SMILES for [5-methyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidin-6-yl]-spiro[indene-1,4'-piperidine]-1'-ylmethanone is C=CCNc1ncnc2sc(C(=O)N3CCC4(C=Cc5ccccc54)CC3)c(C)c12.
What is the InChIKey of [5-methyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidin-6-yl]-spiro[indene-1,4'-piperidine]-1'-ylmethanone?
The InChIKey is AZYSBRJURBOLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4OS/c1-3-12-25-21-19-16(2)20(30-22(19)27-15-26-21)23(29)28-13-10-24(11-14-28)9-8-17-6-4-5-7-18(17)24/h3-9,15H,1,10-14H2,2H3,(H,25,26,27).
What are the key properties of [5-methyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidin-6-yl]-spiro[indene-1,4'-piperidine]-1'-ylmethanone?
[5-methyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidin-6-yl]-spiro[indene-1,4'-piperidine]-1'-ylmethanone has a molecular weight of 416.55 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidin-6-yl]-spiro[indene-1,4'-piperidine]-1'-ylmethanone is sourced from PubChem (CID 26350544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).