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

C28H28N4O2S — CID 11583903

IUPACmethyl 2-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate
SMILESCOC(=O)c1ccccc1Sc1ccccc1CNc1nc(NC2CCCC2)c2ccccc2n1
InChIInChI=1S/C28H28N4O2S/c1-34-27(33)22-14-6-9-17-25(22)35-24-16-8-2-10-19(24)18-29-28-31-23-15-7-5-13-21(23)26(32-28)30-20-11-3-4-12-20/h2,5-10,13-17,20H,3-4,11-12,18H2,1H3,(H2,29,30,31,32)
InChIKeyDMMJNIGAXCJANC-UHFFFAOYSA-N
MW484.63 g/mol
LogP6.53
Rot. Bonds8

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

methyl 2-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate (PubChem CID 11583903) has the molecular formula C28H28N4O2S and a molecular weight of 484.63 g/mol. Its IUPAC name is methyl 2-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate
PubChem CID11583903
Molecular FormulaC28H28N4O2S
Molecular Weight484.63 g/mol
Exact Mass484.19
IUPAC Namemethyl 2-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate
SMILESCOC(=O)c1ccccc1Sc1ccccc1CNc1nc(NC2CCCC2)c2ccccc2n1
InChIInChI=1S/C28H28N4O2S/c1-34-27(33)22-14-6-9-17-25(22)35-24-16-8-2-10-19(24)18-29-28-31-23-15-7-5-13-21(23)26(32-28)30-20-11-3-4-12-20/h2,5-10,13-17,20H,3-4,11-12,18H2,1H3,(H2,29,30,31,32)
InChIKeyDMMJNIGAXCJANC-UHFFFAOYSA-N
XLogP6.53
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.63
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate with MolForge

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Related Compounds

Benzoic acid 4-(4-phenylamino-quinazolin-2-ylamino)-cyclohexyl ester
CID 44271638
Methyl 2-[4-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzoate
CID 45486361
Methyl 4-[(2-phenylquinazolin-4-yl)amino]benzoate
CID 1183964
Methyl 3-[(2-phenylquinazolin-4-yl)amino]benzoate
CID 1553838
Ethyl 4-(2-((4-(benzylamino)quinazolin-2-yl)thio)acetamido)benzoate
CID 6616406
2-[[4-(2-Thiophen-2-yl-4-quinazolinyl)-1-piperazinyl]sulfonyl]benzoic acid ethyl ester
CID 44246455
Methyl 2-[[3-[(quinazolin-4-ylamino)methyl]phenyl]carbamoylamino]benzoate
CID 127039797
4-[1-(4-Aminoquinazolin-2-yl)piperidin-4-ylamino]benzoic acid tert-butyl ester
CID 9823408
Methyl 3-[(4-amino-2-quinazolinyl)amino]benzoate
CID 50947920
Methyl 4-[[4-(benzylamino)quinazolin-2-yl]amino]benzoate;hydrochloride
CID 2929982
Ethyl 4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]benzoate
CID 44370509
Ethyl 4-[[(2,4-diamino-5-methylquinazolin-6-yl)amino]methyl]benzoate
CID 44370542

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate?
The IUPAC name of methyl 2-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate (CID 11583903) is methyl 2-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate.
What is the SMILES notation for methyl 2-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate?
The canonical SMILES for methyl 2-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate is COC(=O)c1ccccc1Sc1ccccc1CNc1nc(NC2CCCC2)c2ccccc2n1.
What is the InChIKey of methyl 2-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate?
The InChIKey is DMMJNIGAXCJANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2S/c1-34-27(33)22-14-6-9-17-25(22)35-24-16-8-2-10-19(24)18-29-28-31-23-15-7-5-13-21(23)26(32-28)30-20-11-3-4-12-20/h2,5-10,13-17,20H,3-4,11-12,18H2,1H3,(H2,29,30,31,32).
What are the key properties of methyl 2-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate?
methyl 2-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate has a molecular weight of 484.63 g/mol, XLogP of 6.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate is sourced from PubChem (CID 11583903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).