2-chloro-N-[3-[4-(5-fluoropyrazin-2-yl)phenyl]propyl]-6-methylthieno[2,3-d]pyrimidin-4-amine

C20H17ClFN5S — CID 166120163

IUPAC2-chloro-N-[3-[4-(5-fluoropyrazin-2-yl)phenyl]propyl]-6-methylthieno[2,3-d]pyrimidin-4-amine
SMILESCc1cc2c(NCCCc3ccc(-c4cnc(F)cn4)cc3)nc(Cl)nc2s1
InChIInChI=1S/C20H17ClFN5S/c1-12-9-15-18(26-20(21)27-19(15)28-12)23-8-2-3-13-4-6-14(7-5-13)16-10-25-17(22)11-24-16/h4-7,9-11H,2-3,8H2,1H3,(H,23,26,27)
InChIKeyLUFNODNUDWLOIX-UHFFFAOYSA-N
MW413.91 g/mol
LogP5.29
Rot. Bonds6

About 2-chloro-N-[3-[4-(5-fluoropyrazin-2-yl)phenyl]propyl]-6-methylthieno[2,3-d]pyrimidin-4-amine

2-chloro-N-[3-[4-(5-fluoropyrazin-2-yl)phenyl]propyl]-6-methylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 166120163) has the molecular formula C20H17ClFN5S and a molecular weight of 413.91 g/mol. Its IUPAC name is 2-chloro-N-[3-[4-(5-fluoropyrazin-2-yl)phenyl]propyl]-6-methylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[3-[4-(5-fluoropyrazin-2-yl)phenyl]propyl]-6-methylthieno[2,3-d]pyrimidin-4-amine
PubChem CID166120163
Molecular FormulaC20H17ClFN5S
Molecular Weight413.91 g/mol
Exact Mass413.09
IUPAC Name2-chloro-N-[3-[4-(5-fluoropyrazin-2-yl)phenyl]propyl]-6-methylthieno[2,3-d]pyrimidin-4-amine
SMILESCc1cc2c(NCCCc3ccc(-c4cnc(F)cn4)cc3)nc(Cl)nc2s1
InChIInChI=1S/C20H17ClFN5S/c1-12-9-15-18(26-20(21)27-19(15)28-12)23-8-2-3-13-4-6-14(7-5-13)16-10-25-17(22)11-24-16/h4-7,9-11H,2-3,8H2,1H3,(H,23,26,27)
InChIKeyLUFNODNUDWLOIX-UHFFFAOYSA-N
XLogP5.29
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.91
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[4-(5-fluoropyrazin-2-yl)phenyl]propyl]-6-methylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-chloro-N-[3-[4-(5-fluoropyrazin-2-yl)phenyl]propyl]-6-methylthieno[2,3-d]pyrimidin-4-amine (CID 166120163) is 2-chloro-N-[3-[4-(5-fluoropyrazin-2-yl)phenyl]propyl]-6-methylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-[3-[4-(5-fluoropyrazin-2-yl)phenyl]propyl]-6-methylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-[3-[4-(5-fluoropyrazin-2-yl)phenyl]propyl]-6-methylthieno[2,3-d]pyrimidin-4-amine is Cc1cc2c(NCCCc3ccc(-c4cnc(F)cn4)cc3)nc(Cl)nc2s1.
What is the InChIKey of 2-chloro-N-[3-[4-(5-fluoropyrazin-2-yl)phenyl]propyl]-6-methylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is LUFNODNUDWLOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN5S/c1-12-9-15-18(26-20(21)27-19(15)28-12)23-8-2-3-13-4-6-14(7-5-13)16-10-25-17(22)11-24-16/h4-7,9-11H,2-3,8H2,1H3,(H,23,26,27).
What are the key properties of 2-chloro-N-[3-[4-(5-fluoropyrazin-2-yl)phenyl]propyl]-6-methylthieno[2,3-d]pyrimidin-4-amine?
2-chloro-N-[3-[4-(5-fluoropyrazin-2-yl)phenyl]propyl]-6-methylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 413.91 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[4-(5-fluoropyrazin-2-yl)phenyl]propyl]-6-methylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 166120163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).