[2-[2-[[[4-amino-6-[[3-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methoxy]-7-methoxyquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol

C50H48N8O3S2 — CID 143506473

IUPAC[2-[2-[[[4-amino-6-[[3-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methoxy]-7-methoxyquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
SMILESCOc1cc2nc(NCc3ccccc3Sc3ccccc3CO)nc(N)c2cc1OCc1cccc(Sc2ccccc2CNc2nc(NC3CCCC3)c3ccccc3n2)c1
InChIInChI=1S/C50H48N8O3S2/c1-60-42-27-41-39(47(51)57-49(56-41)52-29-34-15-3-10-23-45(34)63-46-24-11-4-16-35(46)30-59)26-43(42)61-31-32-13-12-19-37(25-32)62-44-22-9-2-14-33(44)28-53-50-55-40-21-8-7-20-38(40)48(58-50)54-36-17-5-6-18-36/h2-4,7-16,19-27,36,59H,5-6,17-18,28-31H2,1H3,(H3,51,52,56,57)(H2,53,54,55,58)
InChIKeySTWVSEWELLIRME-UHFFFAOYSA-N
MW873.12 g/mol
LogP11.12
Rot. Bonds17

About [2-[2-[[[4-amino-6-[[3-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methoxy]-7-methoxyquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol

[2-[2-[[[4-amino-6-[[3-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methoxy]-7-methoxyquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol (PubChem CID 143506473) has the molecular formula C50H48N8O3S2 and a molecular weight of 873.12 g/mol. Its IUPAC name is [2-[2-[[[4-amino-6-[[3-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methoxy]-7-methoxyquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol.

Molecular Properties

Compound Name[2-[2-[[[4-amino-6-[[3-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methoxy]-7-methoxyquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
PubChem CID143506473
Molecular FormulaC50H48N8O3S2
Molecular Weight873.12 g/mol
Exact Mass872.33
IUPAC Name[2-[2-[[[4-amino-6-[[3-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methoxy]-7-methoxyquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
SMILESCOc1cc2nc(NCc3ccccc3Sc3ccccc3CO)nc(N)c2cc1OCc1cccc(Sc2ccccc2CNc2nc(NC3CCCC3)c3ccccc3n2)c1
InChIInChI=1S/C50H48N8O3S2/c1-60-42-27-41-39(47(51)57-49(56-41)52-29-34-15-3-10-23-45(34)63-46-24-11-4-16-35(46)30-59)26-43(42)61-31-32-13-12-19-37(25-32)62-44-22-9-2-14-33(44)28-53-50-55-40-21-8-7-20-38(40)48(58-50)54-36-17-5-6-18-36/h2-4,7-16,19-27,36,59H,5-6,17-18,28-31H2,1H3,(H3,51,52,56,57)(H2,53,54,55,58)
InChIKeySTWVSEWELLIRME-UHFFFAOYSA-N
XLogP11.12
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.12
LogP ≤ 511.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze [2-[2-[[[4-amino-6-[[3-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methoxy]-7-methoxyquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[[[4-amino-6-[[3-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methoxy]-7-methoxyquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?
The IUPAC name of [2-[2-[[[4-amino-6-[[3-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methoxy]-7-methoxyquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol (CID 143506473) is [2-[2-[[[4-amino-6-[[3-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methoxy]-7-methoxyquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol.
What is the SMILES notation for [2-[2-[[[4-amino-6-[[3-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methoxy]-7-methoxyquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?
The canonical SMILES for [2-[2-[[[4-amino-6-[[3-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methoxy]-7-methoxyquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol is COc1cc2nc(NCc3ccccc3Sc3ccccc3CO)nc(N)c2cc1OCc1cccc(Sc2ccccc2CNc2nc(NC3CCCC3)c3ccccc3n2)c1.
What is the InChIKey of [2-[2-[[[4-amino-6-[[3-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methoxy]-7-methoxyquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?
The InChIKey is STWVSEWELLIRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H48N8O3S2/c1-60-42-27-41-39(47(51)57-49(56-41)52-29-34-15-3-10-23-45(34)63-46-24-11-4-16-35(46)30-59)26-43(42)61-31-32-13-12-19-37(25-32)62-44-22-9-2-14-33(44)28-53-50-55-40-21-8-7-20-38(40)48(58-50)54-36-17-5-6-18-36/h2-4,7-16,19-27,36,59H,5-6,17-18,28-31H2,1H3,(H3,51,52,56,57)(H2,53,54,55,58).
What are the key properties of [2-[2-[[[4-amino-6-[[3-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methoxy]-7-methoxyquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?
[2-[2-[[[4-amino-6-[[3-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methoxy]-7-methoxyquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol has a molecular weight of 873.12 g/mol, XLogP of 11.12, 17 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[[[4-amino-6-[[3-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methoxy]-7-methoxyquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol is sourced from PubChem (CID 143506473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).