3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-(4-methoxyphenyl)propan-1-ol

C32H32N4O3S — CID 58966859

IUPAC3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-(4-methoxyphenyl)propan-1-ol
SMILESCOc1ccc(C(CCO)Nc2nc(NCc3ccccc3Sc3ccccc3CO)nc3ccccc23)cc1
InChIInChI=1S/C32H32N4O3S/c1-39-25-16-14-22(15-17-25)27(18-19-37)34-31-26-10-4-5-11-28(26)35-32(36-31)33-20-23-8-2-6-12-29(23)40-30-13-7-3-9-24(30)21-38/h2-17,27,37-38H,18-21H2,1H3,(H2,33,34,35,36)
InChIKeySYULNFOSTJUZIJ-UHFFFAOYSA-N
MW552.70 g/mol
LogP6.43
Rot. Bonds12

About 3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-(4-methoxyphenyl)propan-1-ol

3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-(4-methoxyphenyl)propan-1-ol (PubChem CID 58966859) has the molecular formula C32H32N4O3S and a molecular weight of 552.70 g/mol. Its IUPAC name is 3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-(4-methoxyphenyl)propan-1-ol.

Molecular Properties

Compound Name3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-(4-methoxyphenyl)propan-1-ol
PubChem CID58966859
Molecular FormulaC32H32N4O3S
Molecular Weight552.70 g/mol
Exact Mass552.22
IUPAC Name3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-(4-methoxyphenyl)propan-1-ol
SMILESCOc1ccc(C(CCO)Nc2nc(NCc3ccccc3Sc3ccccc3CO)nc3ccccc23)cc1
InChIInChI=1S/C32H32N4O3S/c1-39-25-16-14-22(15-17-25)27(18-19-37)34-31-26-10-4-5-11-28(26)35-32(36-31)33-20-23-8-2-6-12-29(23)40-30-13-7-3-9-24(30)21-38/h2-17,27,37-38H,18-21H2,1H3,(H2,33,34,35,36)
InChIKeySYULNFOSTJUZIJ-UHFFFAOYSA-N
XLogP6.43
TPSA99.53 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.70
LogP ≤ 56.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-(4-methoxyphenyl)propan-1-ol with MolForge

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Related Compounds

2-[2-(3-Methoxy-phenylamino)-quinazolin-4-ylamino]-ethanol
CID 11834445
2-({2-[(3-Methoxyphenyl)amino]quinazolin-4-yl}amino)ethanol
CID 2142796
4-N-benzyl-2-N-[(4-methoxyphenyl)methyl]quinazoline-2,4-diamine
CID 45382111
3-({2-[(4-Methoxyphenyl)amino]-4-quinazolinyl}amino)-1-propanol
CID 52110137
(3S)-3-[(2-amino-7-methoxyquinazolin-4-yl)amino]hexan-1-ol
CID 71041800
(3S)-3-[(2-amino-7-methoxyquinazolin-4-yl)amino]heptan-1-ol
CID 89992295
(1-(4-((4-Methoxybenzyl)amino)quinazolin-2-yl)piperidin-2-yl)-methanol
CID 137477559
2-[[2-(4-Phenylphenoxy)quinazolin-4-yl]amino]ethanol
CID 32063961
[1-[4-[2-(4-Methoxyphenyl)ethylamino]quinazolin-2-yl]piperidin-2-yl]methanol
CID 154488207
2-N-benzyl-4-N-[(4-methoxyphenyl)methyl]quinazoline-2,4-diamine
CID 67336344
2-N,4-N-bis[(4-methoxyphenyl)methyl]quinazoline-2,4-diamine
CID 56668835
[1-[4-[2-(3-Methoxyphenyl)ethylamino]quinazolin-2-yl]piperidin-2-yl]methanol
CID 154488210

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-(4-methoxyphenyl)propan-1-ol?
The IUPAC name of 3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-(4-methoxyphenyl)propan-1-ol (CID 58966859) is 3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-(4-methoxyphenyl)propan-1-ol.
What is the SMILES notation for 3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-(4-methoxyphenyl)propan-1-ol?
The canonical SMILES for 3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-(4-methoxyphenyl)propan-1-ol is COc1ccc(C(CCO)Nc2nc(NCc3ccccc3Sc3ccccc3CO)nc3ccccc23)cc1.
What is the InChIKey of 3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-(4-methoxyphenyl)propan-1-ol?
The InChIKey is SYULNFOSTJUZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O3S/c1-39-25-16-14-22(15-17-25)27(18-19-37)34-31-26-10-4-5-11-28(26)35-32(36-31)33-20-23-8-2-6-12-29(23)40-30-13-7-3-9-24(30)21-38/h2-17,27,37-38H,18-21H2,1H3,(H2,33,34,35,36).
What are the key properties of 3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-(4-methoxyphenyl)propan-1-ol?
3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-(4-methoxyphenyl)propan-1-ol has a molecular weight of 552.70 g/mol, XLogP of 6.43, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-(4-methoxyphenyl)propan-1-ol is sourced from PubChem (CID 58966859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).