N-[1-[4-[[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]acetamide

C22H25FN6OS — CID 25015931

IUPACN-[1-[4-[[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(c2ccc(Nc3nc(NC4CC4)c4sccc4n3)cc2F)CC1
InChIInChI=1S/C22H25FN6OS/c1-13(30)24-15-6-9-29(10-7-15)19-5-4-16(12-17(19)23)26-22-27-18-8-11-31-20(18)21(28-22)25-14-2-3-14/h4-5,8,11-12,14-15H,2-3,6-7,9-10H2,1H3,(H,24,30)(H2,25,26,27,28)
InChIKeyFLDDFQAOZXQTNU-UHFFFAOYSA-N
MW440.55 g/mol
LogP4.25
Rot. Bonds6

About N-[1-[4-[[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]acetamide

N-[1-[4-[[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]acetamide (PubChem CID 25015931) has the molecular formula C22H25FN6OS and a molecular weight of 440.55 g/mol. Its IUPAC name is N-[1-[4-[[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]acetamide
PubChem CID25015931
Molecular FormulaC22H25FN6OS
Molecular Weight440.55 g/mol
Exact Mass440.18
IUPAC NameN-[1-[4-[[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(c2ccc(Nc3nc(NC4CC4)c4sccc4n3)cc2F)CC1
InChIInChI=1S/C22H25FN6OS/c1-13(30)24-15-6-9-29(10-7-15)19-5-4-16(12-17(19)23)26-22-27-18-8-11-31-20(18)21(28-22)25-14-2-3-14/h4-5,8,11-12,14-15H,2-3,6-7,9-10H2,1H3,(H,24,30)(H2,25,26,27,28)
InChIKeyFLDDFQAOZXQTNU-UHFFFAOYSA-N
XLogP4.25
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-[[2-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 24963077
N-[4-[[2-(3-fluoro-4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide
CID 122483203
N-[3-[2-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]acetamide
CID 130337604
1-[4-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one
CID 146706689
4-[[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 156905925
4-(cyclobutylamino)-N-(2,6-difluorophenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 169088869
1-[4-[[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 122470516
1-[4-[[2-[3-methyl-4-[(1-methylpiperidin-4-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one
CID 157426035
N-[3-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]thieno[3,2-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide
CID 130337656
N-[4-chloro-2-[[5-chloro-2-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]acetamide
CID 170547356
3-[[2-[3-fluoro-4-[(1-methylpyrrolidin-2-yl)methoxy]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 66662800
1-[(3R)-3-[[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 122470523

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]acetamide?
The IUPAC name of N-[1-[4-[[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]acetamide (CID 25015931) is N-[1-[4-[[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-[1-[4-[[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]acetamide?
The canonical SMILES for N-[1-[4-[[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]acetamide is CC(=O)NC1CCN(c2ccc(Nc3nc(NC4CC4)c4sccc4n3)cc2F)CC1.
What is the InChIKey of N-[1-[4-[[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]acetamide?
The InChIKey is FLDDFQAOZXQTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6OS/c1-13(30)24-15-6-9-29(10-7-15)19-5-4-16(12-17(19)23)26-22-27-18-8-11-31-20(18)21(28-22)25-14-2-3-14/h4-5,8,11-12,14-15H,2-3,6-7,9-10H2,1H3,(H,24,30)(H2,25,26,27,28).
What are the key properties of N-[1-[4-[[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]acetamide?
N-[1-[4-[[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]acetamide has a molecular weight of 440.55 g/mol, XLogP of 4.25, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 25015931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).