6-N-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]sulfanyl-3-fluorophenyl]-4-N-propan-2-ylpyrimidine-2,4,6-triamine

C19H23FN6S — CID 88590148

IUPAC6-N-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]sulfanyl-3-fluorophenyl]-4-N-propan-2-ylpyrimidine-2,4,6-triamine
SMILESC=C/C=C(\C=C/N)Sc1ccc(Nc2cc(NC(C)C)nc(N)n2)cc1F
InChIInChI=1S/C19H23FN6S/c1-4-5-14(8-9-21)27-16-7-6-13(10-15(16)20)24-18-11-17(23-12(2)3)25-19(22)26-18/h4-12H,1,21H2,2-3H3,(H4,22,23,24,25,26)/b9-8-,14-5+
InChIKeyHEAYLILASXNPBQ-KBZALZPKSA-N
MW386.50 g/mol
LogP4.40
Rot. Bonds8

About 6-N-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]sulfanyl-3-fluorophenyl]-4-N-propan-2-ylpyrimidine-2,4,6-triamine

6-N-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]sulfanyl-3-fluorophenyl]-4-N-propan-2-ylpyrimidine-2,4,6-triamine (PubChem CID 88590148) has the molecular formula C19H23FN6S and a molecular weight of 386.50 g/mol. Its IUPAC name is 6-N-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]sulfanyl-3-fluorophenyl]-4-N-propan-2-ylpyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name6-N-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]sulfanyl-3-fluorophenyl]-4-N-propan-2-ylpyrimidine-2,4,6-triamine
PubChem CID88590148
Molecular FormulaC19H23FN6S
Molecular Weight386.50 g/mol
Exact Mass386.17
IUPAC Name6-N-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]sulfanyl-3-fluorophenyl]-4-N-propan-2-ylpyrimidine-2,4,6-triamine
SMILESC=C/C=C(\C=C/N)Sc1ccc(Nc2cc(NC(C)C)nc(N)n2)cc1F
InChIInChI=1S/C19H23FN6S/c1-4-5-14(8-9-21)27-16-7-6-13(10-15(16)20)24-18-11-17(23-12(2)3)25-19(22)26-18/h4-12H,1,21H2,2-3H3,(H4,22,23,24,25,26)/b9-8-,14-5+
InChIKeyHEAYLILASXNPBQ-KBZALZPKSA-N
XLogP4.40
TPSA101.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-N-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]sulfanyl-3-fluorophenyl]-4-N-propan-2-ylpyrimidine-2,4,6-triamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-N-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]sulfanyl-3-fluorophenyl]-4-N-propan-2-ylpyrimidine-2,4,6-triamine?
The IUPAC name of 6-N-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]sulfanyl-3-fluorophenyl]-4-N-propan-2-ylpyrimidine-2,4,6-triamine (CID 88590148) is 6-N-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]sulfanyl-3-fluorophenyl]-4-N-propan-2-ylpyrimidine-2,4,6-triamine.
What is the SMILES notation for 6-N-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]sulfanyl-3-fluorophenyl]-4-N-propan-2-ylpyrimidine-2,4,6-triamine?
The canonical SMILES for 6-N-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]sulfanyl-3-fluorophenyl]-4-N-propan-2-ylpyrimidine-2,4,6-triamine is C=C/C=C(\C=C/N)Sc1ccc(Nc2cc(NC(C)C)nc(N)n2)cc1F.
What is the InChIKey of 6-N-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]sulfanyl-3-fluorophenyl]-4-N-propan-2-ylpyrimidine-2,4,6-triamine?
The InChIKey is HEAYLILASXNPBQ-KBZALZPKSA-N. The full InChI is InChI=1S/C19H23FN6S/c1-4-5-14(8-9-21)27-16-7-6-13(10-15(16)20)24-18-11-17(23-12(2)3)25-19(22)26-18/h4-12H,1,21H2,2-3H3,(H4,22,23,24,25,26)/b9-8-,14-5+.
What are the key properties of 6-N-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]sulfanyl-3-fluorophenyl]-4-N-propan-2-ylpyrimidine-2,4,6-triamine?
6-N-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]sulfanyl-3-fluorophenyl]-4-N-propan-2-ylpyrimidine-2,4,6-triamine has a molecular weight of 386.50 g/mol, XLogP of 4.40, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]sulfanyl-3-fluorophenyl]-4-N-propan-2-ylpyrimidine-2,4,6-triamine is sourced from PubChem (CID 88590148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).