[2-[2-[[[4-(2,3-dihydro-1H-inden-1-ylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl hypofluorite

C31H27FN4OS — CID 143506497

IUPAC[2-[2-[[[4-(2,3-dihydro-1H-inden-1-ylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl hypofluorite
SMILESFOCc1ccccc1Sc1ccccc1CNc1nc(NC2CCc3ccccc32)c2ccccc2n1
InChIInChI=1S/C31H27FN4OS/c32-37-20-23-11-3-8-16-29(23)38-28-15-7-2-10-22(28)19-33-31-35-26-14-6-5-13-25(26)30(36-31)34-27-18-17-21-9-1-4-12-24(21)27/h1-16,27H,17-20H2,(H2,33,34,35,36)
InChIKeyWRBLZHQQUKCPBB-UHFFFAOYSA-N
MW522.65 g/mol
LogP7.89
Rot. Bonds9

About [2-[2-[[[4-(2,3-dihydro-1H-inden-1-ylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl hypofluorite

[2-[2-[[[4-(2,3-dihydro-1H-inden-1-ylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl hypofluorite (PubChem CID 143506497) has the molecular formula C31H27FN4OS and a molecular weight of 522.65 g/mol. Its IUPAC name is [2-[2-[[[4-(2,3-dihydro-1H-inden-1-ylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl hypofluorite.

Molecular Properties

Compound Name[2-[2-[[[4-(2,3-dihydro-1H-inden-1-ylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl hypofluorite
PubChem CID143506497
Molecular FormulaC31H27FN4OS
Molecular Weight522.65 g/mol
Exact Mass522.19
IUPAC Name[2-[2-[[[4-(2,3-dihydro-1H-inden-1-ylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl hypofluorite
SMILESFOCc1ccccc1Sc1ccccc1CNc1nc(NC2CCc3ccccc32)c2ccccc2n1
InChIInChI=1S/C31H27FN4OS/c32-37-20-23-11-3-8-16-29(23)38-28-15-7-2-10-22(28)19-33-31-35-26-14-6-5-13-25(26)30(36-31)34-27-18-17-21-9-1-4-12-24(21)27/h1-16,27H,17-20H2,(H2,33,34,35,36)
InChIKeyWRBLZHQQUKCPBB-UHFFFAOYSA-N
XLogP7.89
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[[[4-(2,3-dihydro-1H-inden-1-ylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl hypofluorite?
The IUPAC name of [2-[2-[[[4-(2,3-dihydro-1H-inden-1-ylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl hypofluorite (CID 143506497) is [2-[2-[[[4-(2,3-dihydro-1H-inden-1-ylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl hypofluorite.
What is the SMILES notation for [2-[2-[[[4-(2,3-dihydro-1H-inden-1-ylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl hypofluorite?
The canonical SMILES for [2-[2-[[[4-(2,3-dihydro-1H-inden-1-ylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl hypofluorite is FOCc1ccccc1Sc1ccccc1CNc1nc(NC2CCc3ccccc32)c2ccccc2n1.
What is the InChIKey of [2-[2-[[[4-(2,3-dihydro-1H-inden-1-ylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl hypofluorite?
The InChIKey is WRBLZHQQUKCPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN4OS/c32-37-20-23-11-3-8-16-29(23)38-28-15-7-2-10-22(28)19-33-31-35-26-14-6-5-13-25(26)30(36-31)34-27-18-17-21-9-1-4-12-24(21)27/h1-16,27H,17-20H2,(H2,33,34,35,36).
What are the key properties of [2-[2-[[[4-(2,3-dihydro-1H-inden-1-ylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl hypofluorite?
[2-[2-[[[4-(2,3-dihydro-1H-inden-1-ylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl hypofluorite has a molecular weight of 522.65 g/mol, XLogP of 7.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[[[4-(2,3-dihydro-1H-inden-1-ylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl hypofluorite is sourced from PubChem (CID 143506497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).