[2-[6-[[[4-(2,3-dihydro-1H-inden-1-ylamino)quinazolin-2-yl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-yl]sulfanylphenyl]methanol

C32H32N4OS — CID 143506487

IUPAC[2-[6-[[[4-(2,3-dihydro-1H-inden-1-ylamino)quinazolin-2-yl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-yl]sulfanylphenyl]methanol
SMILESCC1C=C(Sc2ccccc2CO)C(CNc2nc(NC3CCc4ccccc43)c3ccccc3n2)=CC1
InChIInChI=1S/C32H32N4OS/c1-21-14-15-23(30(18-21)38-29-13-7-3-9-24(29)20-37)19-33-32-35-27-12-6-5-11-26(27)31(36-32)34-28-17-16-22-8-2-4-10-25(22)28/h2-13,15,18,21,28,37H,14,16-17,19-20H2,1H3,(H2,33,34,35,36)
InChIKeyZENFLKSTXORPSW-UHFFFAOYSA-N
MW520.70 g/mol
LogP7.28
Rot. Bonds8

About [2-[6-[[[4-(2,3-dihydro-1H-inden-1-ylamino)quinazolin-2-yl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-yl]sulfanylphenyl]methanol

[2-[6-[[[4-(2,3-dihydro-1H-inden-1-ylamino)quinazolin-2-yl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-yl]sulfanylphenyl]methanol (PubChem CID 143506487) has the molecular formula C32H32N4OS and a molecular weight of 520.70 g/mol. Its IUPAC name is [2-[6-[[[4-(2,3-dihydro-1H-inden-1-ylamino)quinazolin-2-yl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-yl]sulfanylphenyl]methanol.

Molecular Properties

Compound Name[2-[6-[[[4-(2,3-dihydro-1H-inden-1-ylamino)quinazolin-2-yl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-yl]sulfanylphenyl]methanol
PubChem CID143506487
Molecular FormulaC32H32N4OS
Molecular Weight520.70 g/mol
Exact Mass520.23
IUPAC Name[2-[6-[[[4-(2,3-dihydro-1H-inden-1-ylamino)quinazolin-2-yl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-yl]sulfanylphenyl]methanol
SMILESCC1C=C(Sc2ccccc2CO)C(CNc2nc(NC3CCc4ccccc43)c3ccccc3n2)=CC1
InChIInChI=1S/C32H32N4OS/c1-21-14-15-23(30(18-21)38-29-13-7-3-9-24(29)20-37)19-33-32-35-27-12-6-5-11-26(27)31(36-32)34-28-17-16-22-8-2-4-10-25(22)28/h2-13,15,18,21,28,37H,14,16-17,19-20H2,1H3,(H2,33,34,35,36)
InChIKeyZENFLKSTXORPSW-UHFFFAOYSA-N
XLogP7.28
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.70
LogP ≤ 57.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [2-[6-[[[4-(2,3-dihydro-1H-inden-1-ylamino)quinazolin-2-yl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-yl]sulfanylphenyl]methanol with MolForge

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Related Compounds

[2-[2-[[[4-(2,3-dihydro-1H-inden-1-ylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl hypofluorite
CID 143506497
2-N-[(4-chlorophenyl)methyl]-4-N-(1,2,3,4-tetrahydronaphthalen-1-yl)quinazoline-2,4-diamine
CID 16749860
4-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]piperidine-1-sulfonamide
CID 58966869
3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]butan-1-ol
CID 58966833
[1-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2,3-dihydro-1H-benzo[f]chromen-2-yl]methanol
CID 58966878
[2-[2-[[(2-cyclobutylquinazolin-4-yl)amino]methyl]phenyl]sulfanylphenyl]methanol
CID 56688785
4-hydroxy-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-sulfonic acid
CID 58966887
[2-[2-[[[4-[(6-fluoro-1,3-benzoxathiol-2-yl)amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
CID 58966835
(3S)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-phenylpropan-1-ol
CID 58966837
[2-[2-[[[4-[[4-(hydroxymethyl)oxan-4-yl]amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
CID 58966821
[2-[2-[[[4-[[4-(hydroxymethyl)thian-4-yl]amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
CID 58966884
N-[3-[[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]quinazolin-2-yl]amino]phenyl]acetamide
CID 175678392

Frequently Asked Questions

What is the IUPAC name of [2-[6-[[[4-(2,3-dihydro-1H-inden-1-ylamino)quinazolin-2-yl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-yl]sulfanylphenyl]methanol?
The IUPAC name of [2-[6-[[[4-(2,3-dihydro-1H-inden-1-ylamino)quinazolin-2-yl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-yl]sulfanylphenyl]methanol (CID 143506487) is [2-[6-[[[4-(2,3-dihydro-1H-inden-1-ylamino)quinazolin-2-yl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-yl]sulfanylphenyl]methanol.
What is the SMILES notation for [2-[6-[[[4-(2,3-dihydro-1H-inden-1-ylamino)quinazolin-2-yl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-yl]sulfanylphenyl]methanol?
The canonical SMILES for [2-[6-[[[4-(2,3-dihydro-1H-inden-1-ylamino)quinazolin-2-yl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-yl]sulfanylphenyl]methanol is CC1C=C(Sc2ccccc2CO)C(CNc2nc(NC3CCc4ccccc43)c3ccccc3n2)=CC1.
What is the InChIKey of [2-[6-[[[4-(2,3-dihydro-1H-inden-1-ylamino)quinazolin-2-yl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-yl]sulfanylphenyl]methanol?
The InChIKey is ZENFLKSTXORPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4OS/c1-21-14-15-23(30(18-21)38-29-13-7-3-9-24(29)20-37)19-33-32-35-27-12-6-5-11-26(27)31(36-32)34-28-17-16-22-8-2-4-10-25(22)28/h2-13,15,18,21,28,37H,14,16-17,19-20H2,1H3,(H2,33,34,35,36).
What are the key properties of [2-[6-[[[4-(2,3-dihydro-1H-inden-1-ylamino)quinazolin-2-yl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-yl]sulfanylphenyl]methanol?
[2-[6-[[[4-(2,3-dihydro-1H-inden-1-ylamino)quinazolin-2-yl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-yl]sulfanylphenyl]methanol has a molecular weight of 520.70 g/mol, XLogP of 7.28, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-[[[4-(2,3-dihydro-1H-inden-1-ylamino)quinazolin-2-yl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-yl]sulfanylphenyl]methanol is sourced from PubChem (CID 143506487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).