2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxy-N-[4-[3-(methylamino)propyl]piperazin-1-yl]sulfanylpyrimidin-4-amine

C20H28F2N6OS2 — CID 143423367

IUPAC2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxy-N-[4-[3-(methylamino)propyl]piperazin-1-yl]sulfanylpyrimidin-4-amine
SMILESCNCCCN1CCN(SNc2cc(OC)nc(SCc3cccc(F)c3F)n2)CC1
InChIInChI=1S/C20H28F2N6OS2/c1-23-7-4-8-27-9-11-28(12-10-27)31-26-17-13-18(29-2)25-20(24-17)30-14-15-5-3-6-16(21)19(15)22/h3,5-6,13,23H,4,7-12,14H2,1-2H3,(H,24,25,26)
InChIKeyLYUHFWNQPGARPD-UHFFFAOYSA-N
MW470.62 g/mol
LogP3.26
Rot. Bonds11

About 2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxy-N-[4-[3-(methylamino)propyl]piperazin-1-yl]sulfanylpyrimidin-4-amine

2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxy-N-[4-[3-(methylamino)propyl]piperazin-1-yl]sulfanylpyrimidin-4-amine (PubChem CID 143423367) has the molecular formula C20H28F2N6OS2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxy-N-[4-[3-(methylamino)propyl]piperazin-1-yl]sulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxy-N-[4-[3-(methylamino)propyl]piperazin-1-yl]sulfanylpyrimidin-4-amine
PubChem CID143423367
Molecular FormulaC20H28F2N6OS2
Molecular Weight470.62 g/mol
Exact Mass470.17
IUPAC Name2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxy-N-[4-[3-(methylamino)propyl]piperazin-1-yl]sulfanylpyrimidin-4-amine
SMILESCNCCCN1CCN(SNc2cc(OC)nc(SCc3cccc(F)c3F)n2)CC1
InChIInChI=1S/C20H28F2N6OS2/c1-23-7-4-8-27-9-11-28(12-10-27)31-26-17-13-18(29-2)25-20(24-17)30-14-15-5-3-6-16(21)19(15)22/h3,5-6,13,23H,4,7-12,14H2,1-2H3,(H,24,25,26)
InChIKeyLYUHFWNQPGARPD-UHFFFAOYSA-N
XLogP3.26
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxy-N-[4-[3-(methylamino)propyl]piperazin-1-yl]sulfanylpyrimidin-4-amine?
The IUPAC name of 2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxy-N-[4-[3-(methylamino)propyl]piperazin-1-yl]sulfanylpyrimidin-4-amine (CID 143423367) is 2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxy-N-[4-[3-(methylamino)propyl]piperazin-1-yl]sulfanylpyrimidin-4-amine.
What is the SMILES notation for 2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxy-N-[4-[3-(methylamino)propyl]piperazin-1-yl]sulfanylpyrimidin-4-amine?
The canonical SMILES for 2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxy-N-[4-[3-(methylamino)propyl]piperazin-1-yl]sulfanylpyrimidin-4-amine is CNCCCN1CCN(SNc2cc(OC)nc(SCc3cccc(F)c3F)n2)CC1.
What is the InChIKey of 2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxy-N-[4-[3-(methylamino)propyl]piperazin-1-yl]sulfanylpyrimidin-4-amine?
The InChIKey is LYUHFWNQPGARPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2N6OS2/c1-23-7-4-8-27-9-11-28(12-10-27)31-26-17-13-18(29-2)25-20(24-17)30-14-15-5-3-6-16(21)19(15)22/h3,5-6,13,23H,4,7-12,14H2,1-2H3,(H,24,25,26).
What are the key properties of 2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxy-N-[4-[3-(methylamino)propyl]piperazin-1-yl]sulfanylpyrimidin-4-amine?
2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxy-N-[4-[3-(methylamino)propyl]piperazin-1-yl]sulfanylpyrimidin-4-amine has a molecular weight of 470.62 g/mol, XLogP of 3.26, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxy-N-[4-[3-(methylamino)propyl]piperazin-1-yl]sulfanylpyrimidin-4-amine is sourced from PubChem (CID 143423367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).