2-[[6-fluoro-2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-3,4-dihydro-2H-chromen-8-yl]sulfanyl]acetic acid

C19H23FN4O3S — CID 70264062

IUPAC2-[[6-fluoro-2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-3,4-dihydro-2H-chromen-8-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1cc(F)cc2c1OC(CNCCCNc1ncccn1)CC2
InChIInChI=1S/C19H23FN4O3S/c20-14-9-13-3-4-15(27-18(13)16(10-14)28-12-17(25)26)11-21-5-1-6-22-19-23-7-2-8-24-19/h2,7-10,15,21H,1,3-6,11-12H2,(H,25,26)(H,22,23,24)
InChIKeyUWKMCAXZDMKYQF-UHFFFAOYSA-N
MW406.48 g/mol
LogP2.58
Rot. Bonds10

About 2-[[6-fluoro-2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-3,4-dihydro-2H-chromen-8-yl]sulfanyl]acetic acid

2-[[6-fluoro-2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-3,4-dihydro-2H-chromen-8-yl]sulfanyl]acetic acid (PubChem CID 70264062) has the molecular formula C19H23FN4O3S and a molecular weight of 406.48 g/mol. Its IUPAC name is 2-[[6-fluoro-2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-3,4-dihydro-2H-chromen-8-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[6-fluoro-2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-3,4-dihydro-2H-chromen-8-yl]sulfanyl]acetic acid
PubChem CID70264062
Molecular FormulaC19H23FN4O3S
Molecular Weight406.48 g/mol
Exact Mass406.15
IUPAC Name2-[[6-fluoro-2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-3,4-dihydro-2H-chromen-8-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1cc(F)cc2c1OC(CNCCCNc1ncccn1)CC2
InChIInChI=1S/C19H23FN4O3S/c20-14-9-13-3-4-15(27-18(13)16(10-14)28-12-17(25)26)11-21-5-1-6-22-19-23-7-2-8-24-19/h2,7-10,15,21H,1,3-6,11-12H2,(H,25,26)(H,22,23,24)
InChIKeyUWKMCAXZDMKYQF-UHFFFAOYSA-N
XLogP2.58
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[[6-fluoro-2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-3,4-dihydro-2H-chromen-8-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[6-fluoro-2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-3,4-dihydro-2H-chromen-8-yl]sulfanyl]acetic acid (CID 70264062) is 2-[[6-fluoro-2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-3,4-dihydro-2H-chromen-8-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[6-fluoro-2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-3,4-dihydro-2H-chromen-8-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[6-fluoro-2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-3,4-dihydro-2H-chromen-8-yl]sulfanyl]acetic acid is O=C(O)CSc1cc(F)cc2c1OC(CNCCCNc1ncccn1)CC2.
What is the InChIKey of 2-[[6-fluoro-2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-3,4-dihydro-2H-chromen-8-yl]sulfanyl]acetic acid?
The InChIKey is UWKMCAXZDMKYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O3S/c20-14-9-13-3-4-15(27-18(13)16(10-14)28-12-17(25)26)11-21-5-1-6-22-19-23-7-2-8-24-19/h2,7-10,15,21H,1,3-6,11-12H2,(H,25,26)(H,22,23,24).
What are the key properties of 2-[[6-fluoro-2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-3,4-dihydro-2H-chromen-8-yl]sulfanyl]acetic acid?
2-[[6-fluoro-2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-3,4-dihydro-2H-chromen-8-yl]sulfanyl]acetic acid has a molecular weight of 406.48 g/mol, XLogP of 2.58, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-fluoro-2-[[3-(pyrimidin-2-ylamino)propylamino]methyl]-3,4-dihydro-2H-chromen-8-yl]sulfanyl]acetic acid is sourced from PubChem (CID 70264062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).