[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[5-methyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidin-6-yl]methanone

C17H20N4OS — CID 26345746

IUPAC[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[5-methyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidin-6-yl]methanone
SMILESC=CCNc1ncnc2sc(C(=O)N3C[C@H]4CC[C@@H]3C4)c(C)c12
InChIInChI=1S/C17H20N4OS/c1-3-6-18-15-13-10(2)14(23-16(13)20-9-19-15)17(22)21-8-11-4-5-12(21)7-11/h3,9,11-12H,1,4-8H2,2H3,(H,18,19,20)/t11-,12+/m0/s1
InChIKeyYPBSIIACEPVMHU-NWDGAFQWSA-N
MW328.44 g/mol
LogP3.22
Rot. Bonds4

About [(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[5-methyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidin-6-yl]methanone

[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[5-methyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidin-6-yl]methanone (PubChem CID 26345746) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is [(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[5-methyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidin-6-yl]methanone.

Molecular Properties

Compound Name[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[5-methyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidin-6-yl]methanone
PubChem CID26345746
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[5-methyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidin-6-yl]methanone
SMILESC=CCNc1ncnc2sc(C(=O)N3C[C@H]4CC[C@@H]3C4)c(C)c12
InChIInChI=1S/C17H20N4OS/c1-3-6-18-15-13-10(2)14(23-16(13)20-9-19-15)17(22)21-8-11-4-5-12(21)7-11/h3,9,11-12H,1,4-8H2,2H3,(H,18,19,20)/t11-,12+/m0/s1
InChIKeyYPBSIIACEPVMHU-NWDGAFQWSA-N
XLogP3.22
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[5-methyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidin-6-yl]methanone with MolForge

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Related Compounds

[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[4-(azocan-1-yl)-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone
CID 98282203
N-(2-hydroxypropyl)-5-methyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 45220552
[4-(ethylamino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-(2-ethylpiperidin-1-yl)methanone
CID 118756583
[5-methyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidin-6-yl]-spiro[indene-1,4'-piperidine]-1'-ylmethanone
CID 26350544
[4-(ethylamino)-5-methylthieno[2,3-d]pyrimidin-6-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 42346611
N-(2-hydroxy-2-phenylethyl)-N,5-dimethyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 118755794
5-methyl-4-[(1-methylpyrrolidin-2-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 106019702
azocan-1-yl-[4-[[(3R)-1,1-dioxothiolan-3-yl]methylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone
CID 26398498
N-cycloheptyl-4-(ethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 56854446
[4-[2-(dimethylamino)ethylamino]-5-methylthieno[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 42327099
[5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 45251545
ethyl 4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133399818

Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[5-methyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidin-6-yl]methanone?
The IUPAC name of [(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) is [(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[5-methyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidin-6-yl]methanone.
What is the SMILES notation for [(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[5-methyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidin-6-yl]methanone?
The canonical SMILES for [(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[5-methyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidin-6-yl]methanone is C=CCNc1ncnc2sc(C(=O)N3C[C@H]4CC[C@@H]3C4)c(C)c12.
What is the InChIKey of [(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[5-methyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidin-6-yl]methanone?
The InChIKey is YPBSIIACEPVMHU-NWDGAFQWSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-3-6-18-15-13-10(2)14(23-16(13)20-9-19-15)17(22)21-8-11-4-5-12(21)7-11/h3,9,11-12H,1,4-8H2,2H3,(H,18,19,20)/t11-,12+/m0/s1.
What are the key properties of [(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[5-methyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidin-6-yl]methanone?
[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[5-methyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidin-6-yl]methanone has a molecular weight of 328.44 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[5-methyl-4-(prop-2-enylamino)thieno[2,3-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 26345746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).