2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-7-methyl-4-N-(1-methylimidazol-4-yl)thieno[3,2-d]pyrimidine-2,4-diamine

C17H17FN8S — CID 45275254

IUPAC2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-7-methyl-4-N-(1-methylimidazol-4-yl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESCc1csc2c(Nc3cn(C)cn3)nc(N[C@@H](C)c3ncc(F)cn3)nc12
InChIInChI=1S/C17H17FN8S/c1-9-7-27-14-13(9)24-17(22-10(2)15-19-4-11(18)5-20-15)25-16(14)23-12-6-26(3)8-21-12/h4-8,10H,1-3H3,(H2,22,23,24,25)/t10-/m0/s1
InChIKeyDVWTWOHVDUVPJV-JTQLQIEISA-N
MW384.44 g/mol
LogP3.58
Rot. Bonds5

About 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-7-methyl-4-N-(1-methylimidazol-4-yl)thieno[3,2-d]pyrimidine-2,4-diamine

2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-7-methyl-4-N-(1-methylimidazol-4-yl)thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 45275254) has the molecular formula C17H17FN8S and a molecular weight of 384.44 g/mol. Its IUPAC name is 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-7-methyl-4-N-(1-methylimidazol-4-yl)thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-7-methyl-4-N-(1-methylimidazol-4-yl)thieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID45275254
Molecular FormulaC17H17FN8S
Molecular Weight384.44 g/mol
Exact Mass384.13
IUPAC Name2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-7-methyl-4-N-(1-methylimidazol-4-yl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESCc1csc2c(Nc3cn(C)cn3)nc(N[C@@H](C)c3ncc(F)cn3)nc12
InChIInChI=1S/C17H17FN8S/c1-9-7-27-14-13(9)24-17(22-10(2)15-19-4-11(18)5-20-15)25-16(14)23-12-6-26(3)8-21-12/h4-8,10H,1-3H3,(H2,22,23,24,25)/t10-/m0/s1
InChIKeyDVWTWOHVDUVPJV-JTQLQIEISA-N
XLogP3.58
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-7-methyl-4-N-(1-methylimidazol-4-yl)thieno[3,2-d]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-7-methyl-4-N-(1-methylimidazol-4-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-7-methyl-4-N-(1-methylimidazol-4-yl)thieno[3,2-d]pyrimidine-2,4-diamine (CID 45275254) is 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-7-methyl-4-N-(1-methylimidazol-4-yl)thieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-7-methyl-4-N-(1-methylimidazol-4-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-7-methyl-4-N-(1-methylimidazol-4-yl)thieno[3,2-d]pyrimidine-2,4-diamine is Cc1csc2c(Nc3cn(C)cn3)nc(N[C@@H](C)c3ncc(F)cn3)nc12.
What is the InChIKey of 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-7-methyl-4-N-(1-methylimidazol-4-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is DVWTWOHVDUVPJV-JTQLQIEISA-N. The full InChI is InChI=1S/C17H17FN8S/c1-9-7-27-14-13(9)24-17(22-10(2)15-19-4-11(18)5-20-15)25-16(14)23-12-6-26(3)8-21-12/h4-8,10H,1-3H3,(H2,22,23,24,25)/t10-/m0/s1.
What are the key properties of 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-7-methyl-4-N-(1-methylimidazol-4-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-7-methyl-4-N-(1-methylimidazol-4-yl)thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 384.44 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-7-methyl-4-N-(1-methylimidazol-4-yl)thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 45275254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).