[1-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2,3-dihydro-1H-benzo[f]chromen-2-yl]methanol

C36H32N4O3S — CID 58966878

IUPAC[1-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2,3-dihydro-1H-benzo[f]chromen-2-yl]methanol
SMILESOCc1ccccc1Sc1ccccc1CNc1nc(NC2c3c(ccc4ccccc34)OCC2CO)c2ccccc2n1
InChIInChI=1S/C36H32N4O3S/c41-20-25-11-3-8-16-32(25)44-31-15-7-2-10-24(31)19-37-36-38-29-14-6-5-13-28(29)35(40-36)39-34-26(21-42)22-43-30-18-17-23-9-1-4-12-27(23)33(30)34/h1-18,26,34,41-42H,19-22H2,(H2,37,38,39,40)
InChIKeySUFAUWBSAKYJEN-UHFFFAOYSA-N
MW600.74 g/mol
LogP7.19
Rot. Bonds9

About [1-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2,3-dihydro-1H-benzo[f]chromen-2-yl]methanol

[1-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2,3-dihydro-1H-benzo[f]chromen-2-yl]methanol (PubChem CID 58966878) has the molecular formula C36H32N4O3S and a molecular weight of 600.74 g/mol. Its IUPAC name is [1-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2,3-dihydro-1H-benzo[f]chromen-2-yl]methanol.

Molecular Properties

Compound Name[1-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2,3-dihydro-1H-benzo[f]chromen-2-yl]methanol
PubChem CID58966878
Molecular FormulaC36H32N4O3S
Molecular Weight600.74 g/mol
Exact Mass600.22
IUPAC Name[1-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2,3-dihydro-1H-benzo[f]chromen-2-yl]methanol
SMILESOCc1ccccc1Sc1ccccc1CNc1nc(NC2c3c(ccc4ccccc34)OCC2CO)c2ccccc2n1
InChIInChI=1S/C36H32N4O3S/c41-20-25-11-3-8-16-32(25)44-31-15-7-2-10-24(31)19-37-36-38-29-14-6-5-13-28(29)35(40-36)39-34-26(21-42)22-43-30-18-17-23-9-1-4-12-27(23)33(30)34/h1-18,26,34,41-42H,19-22H2,(H2,37,38,39,40)
InChIKeySUFAUWBSAKYJEN-UHFFFAOYSA-N
XLogP7.19
TPSA99.53 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.74
LogP ≤ 57.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[2-[[[4-[(6-fluoro-1,3-benzoxathiol-2-yl)amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
CID 58966835
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
4-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]piperidine-1-sulfonamide
CID 58966869
(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
3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]butan-1-ol
CID 58966833
[2-[2-[[[4-[[4-(hydroxymethyl)thian-4-yl]amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
CID 58966884
[2-[2-[[(2-cyclobutylquinazolin-4-yl)amino]methyl]phenyl]sulfanylphenyl]methanol
CID 56688785
4-[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 58966840
[2-[2-[[[4-(2,3-dihydro-1H-inden-1-ylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl hypofluorite
CID 143506497
[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
[2-[2-[4-(cyclopentylamino)quinazolin-2-yl]phenyl]sulfanylphenyl]methanol
CID 59682609

Frequently Asked Questions

What is the IUPAC name of [1-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2,3-dihydro-1H-benzo[f]chromen-2-yl]methanol?
The IUPAC name of [1-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2,3-dihydro-1H-benzo[f]chromen-2-yl]methanol (CID 58966878) is [1-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2,3-dihydro-1H-benzo[f]chromen-2-yl]methanol.
What is the SMILES notation for [1-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2,3-dihydro-1H-benzo[f]chromen-2-yl]methanol?
The canonical SMILES for [1-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2,3-dihydro-1H-benzo[f]chromen-2-yl]methanol is OCc1ccccc1Sc1ccccc1CNc1nc(NC2c3c(ccc4ccccc34)OCC2CO)c2ccccc2n1.
What is the InChIKey of [1-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2,3-dihydro-1H-benzo[f]chromen-2-yl]methanol?
The InChIKey is SUFAUWBSAKYJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N4O3S/c41-20-25-11-3-8-16-32(25)44-31-15-7-2-10-24(31)19-37-36-38-29-14-6-5-13-28(29)35(40-36)39-34-26(21-42)22-43-30-18-17-23-9-1-4-12-27(23)33(30)34/h1-18,26,34,41-42H,19-22H2,(H2,37,38,39,40).
What are the key properties of [1-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2,3-dihydro-1H-benzo[f]chromen-2-yl]methanol?
[1-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2,3-dihydro-1H-benzo[f]chromen-2-yl]methanol has a molecular weight of 600.74 g/mol, XLogP of 7.19, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2,3-dihydro-1H-benzo[f]chromen-2-yl]methanol is sourced from PubChem (CID 58966878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).