2,2-difluoro-N-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]ethanamine;N-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]propan-1-amine

C41H48F2N8S2 — CID 160985847

IUPAC2,2-difluoro-N-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]ethanamine;N-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]propan-1-amine
SMILESCCCNCC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1.FC(F)CNCC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIInChI=1S/C21H26N4S.C20H22F2N4S/c1-2-10-22-13-16-8-11-25(12-9-16)20-19-18(17-6-4-3-5-7-17)14-26-21(19)24-15-23-20;21-17(22)11-23-10-14-6-8-26(9-7-14)19-18-16(15-4-2-1-3-5-15)12-27-20(18)25-13-24-19/h3-7,14-16,22H,2,8-13H2,1H3;1-5,12-14,17,23H,6-11H2
InChIKeyTTYRNPFZORJUHK-UHFFFAOYSA-N
MW755.02 g/mol
LogP9.00
Rot. Bonds12

About 2,2-difluoro-N-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]ethanamine;N-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]propan-1-amine

2,2-difluoro-N-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]ethanamine;N-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]propan-1-amine (PubChem CID 160985847) has the molecular formula C41H48F2N8S2 and a molecular weight of 755.02 g/mol. Its IUPAC name is 2,2-difluoro-N-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]ethanamine;N-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name2,2-difluoro-N-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]ethanamine;N-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]propan-1-amine
PubChem CID160985847
Molecular FormulaC41H48F2N8S2
Molecular Weight755.02 g/mol
Exact Mass754.34
IUPAC Name2,2-difluoro-N-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]ethanamine;N-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]propan-1-amine
SMILESCCCNCC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1.FC(F)CNCC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIInChI=1S/C21H26N4S.C20H22F2N4S/c1-2-10-22-13-16-8-11-25(12-9-16)20-19-18(17-6-4-3-5-7-17)14-26-21(19)24-15-23-20;21-17(22)11-23-10-14-6-8-26(9-7-14)19-18-16(15-4-2-1-3-5-15)12-27-20(18)25-13-24-19/h3-7,14-16,22H,2,8-13H2,1H3;1-5,12-14,17,23H,6-11H2
InChIKeyTTYRNPFZORJUHK-UHFFFAOYSA-N
XLogP9.00
TPSA82.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.02
LogP ≤ 59.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2,2-difluoro-N-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]ethanamine;N-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]propan-1-amine with MolForge

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Related Compounds

N,N-diethyl-N'-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]propane-1,3-diamine
CID 1608673
7-Benzyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-amine
CID 14513911
1-Methyl-4-{5-[4-(propan-2-yl)phenyl]thieno[2,3-d]pyrimidin-4-yl}piperazine
CID 982623
N-(1-benzylpiperidin-4-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 1536777
5-methyl-N-[1-(phenylmethyl)-4-piperidinyl]-4-thieno[2,3-d]pyrimidinamine
CID 2808819
5-methyl-N-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-amine
CID 23632055
N-[2-(4-fluorophenyl)ethyl]-5-methylthieno[2,3-d]pyrimidin-4-amine
CID 44379542
1-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine
CID 73053607
N-(1-benzylpiperidin-4-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
CID 86296300
N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
CID 90453198
N-(1-benzylpiperidin-4-yl)thieno[2,3-d]pyrimidin-4-amine
CID 2808597
N-cyclohexyl-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 693925

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]ethanamine;N-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]propan-1-amine?
The IUPAC name of 2,2-difluoro-N-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]ethanamine;N-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]propan-1-amine (CID 160985847) is 2,2-difluoro-N-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]ethanamine;N-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]propan-1-amine.
What is the SMILES notation for 2,2-difluoro-N-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]ethanamine;N-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]propan-1-amine?
The canonical SMILES for 2,2-difluoro-N-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]ethanamine;N-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]propan-1-amine is CCCNCC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1.FC(F)CNCC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1.
What is the InChIKey of 2,2-difluoro-N-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]ethanamine;N-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]propan-1-amine?
The InChIKey is TTYRNPFZORJUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4S.C20H22F2N4S/c1-2-10-22-13-16-8-11-25(12-9-16)20-19-18(17-6-4-3-5-7-17)14-26-21(19)24-15-23-20;21-17(22)11-23-10-14-6-8-26(9-7-14)19-18-16(15-4-2-1-3-5-15)12-27-20(18)25-13-24-19/h3-7,14-16,22H,2,8-13H2,1H3;1-5,12-14,17,23H,6-11H2.
What are the key properties of 2,2-difluoro-N-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]ethanamine;N-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]propan-1-amine?
2,2-difluoro-N-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]ethanamine;N-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]propan-1-amine has a molecular weight of 755.02 g/mol, XLogP of 9.00, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]ethanamine;N-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 160985847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).