[2-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol

C27H28N4OS — CID 4993116

IUPAC[2-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
SMILESOCc1ccccc1Sc1ccccc1CNc1nc(NC2CCCC2)c2ccccc2n1
InChIInChI=1S/C27H28N4OS/c32-18-20-10-2-8-16-25(20)33-24-15-7-1-9-19(24)17-28-27-30-23-14-6-5-13-22(23)26(31-27)29-21-11-3-4-12-21/h1-2,5-10,13-16,21,32H,3-4,11-12,17-18H2,(H2,28,29,30,31)
InChIKeySUUVONBGGQRYDE-UHFFFAOYSA-N
MW456.62 g/mol
LogP6.24
Rot. Bonds8

About [2-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol

[2-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol (PubChem CID 4993116) has the molecular formula C27H28N4OS and a molecular weight of 456.62 g/mol. Its IUPAC name is [2-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol.

Molecular Properties

Compound Name[2-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
PubChem CID4993116
Molecular FormulaC27H28N4OS
Molecular Weight456.62 g/mol
Exact Mass456.20
IUPAC Name[2-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
SMILESOCc1ccccc1Sc1ccccc1CNc1nc(NC2CCCC2)c2ccccc2n1
InChIInChI=1S/C27H28N4OS/c32-18-20-10-2-8-16-25(20)33-24-15-7-1-9-19(24)17-28-27-30-23-14-6-5-13-22(23)26(31-27)29-21-11-3-4-12-21/h1-2,5-10,13-16,21,32H,3-4,11-12,17-18H2,(H2,28,29,30,31)
InChIKeySUUVONBGGQRYDE-UHFFFAOYSA-N
XLogP6.24
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.62
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?
The IUPAC name of [2-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol (CID 4993116) is [2-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol.
What is the SMILES notation for [2-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?
The canonical SMILES for [2-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol is OCc1ccccc1Sc1ccccc1CNc1nc(NC2CCCC2)c2ccccc2n1.
What is the InChIKey of [2-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?
The InChIKey is SUUVONBGGQRYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4OS/c32-18-20-10-2-8-16-25(20)33-24-15-7-1-9-19(24)17-28-27-30-23-14-6-5-13-22(23)26(31-27)29-21-11-3-4-12-21/h1-2,5-10,13-16,21,32H,3-4,11-12,17-18H2,(H2,28,29,30,31).
What are the key properties of [2-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?
[2-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol has a molecular weight of 456.62 g/mol, XLogP of 6.24, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol is sourced from PubChem (CID 4993116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).