methyl 4-[4-(cyclopentylamino)-2-[[2-[2-(ethylcarbamoyl)phenyl]sulfanylphenyl]methylamino]quinazolin-6-yl]-2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate

C61H59N9O3S2 — CID 143177707

IUPACmethyl 4-[4-(cyclopentylamino)-2-[[2-[2-(ethylcarbamoyl)phenyl]sulfanylphenyl]methylamino]quinazolin-6-yl]-2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate
SMILESCCNC(=O)c1ccccc1Sc1ccccc1CNc1nc(NC2CCCC2)c2cc(-c3ccc(C(=O)OC)c(Sc4ccccc4CNc4nc(Nc5ccccc5C(C)C)c5ccccc5n4)c3)ccc2n1
InChIInChI=1S/C61H59N9O3S2/c1-5-62-58(71)46-24-12-17-29-54(46)74-52-27-15-6-18-41(52)36-64-61-68-51-33-31-39(34-48(51)57(70-61)65-43-20-8-9-21-43)40-30-32-47(59(72)73-4)55(35-40)75-53-28-16-7-19-42(53)37-63-60-67-50-26-14-11-23-45(50)56(69-60)66-49-25-13-10-22-44(49)38(2)3/h6-7,10-19,22-35,38,43H,5,8-9,20-21,36-37H2,1-4H3,(H,62,71)(H2,63,66,67,69)(H2,64,65,68,70)
InChIKeyXRRKGXFATPBNJJ-UHFFFAOYSA-N
MW1030.34 g/mol
LogP14.52
Rot. Bonds19

About methyl 4-[4-(cyclopentylamino)-2-[[2-[2-(ethylcarbamoyl)phenyl]sulfanylphenyl]methylamino]quinazolin-6-yl]-2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate

methyl 4-[4-(cyclopentylamino)-2-[[2-[2-(ethylcarbamoyl)phenyl]sulfanylphenyl]methylamino]quinazolin-6-yl]-2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate (PubChem CID 143177707) has the molecular formula C61H59N9O3S2 and a molecular weight of 1030.34 g/mol. Its IUPAC name is methyl 4-[4-(cyclopentylamino)-2-[[2-[2-(ethylcarbamoyl)phenyl]sulfanylphenyl]methylamino]quinazolin-6-yl]-2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 4-[4-(cyclopentylamino)-2-[[2-[2-(ethylcarbamoyl)phenyl]sulfanylphenyl]methylamino]quinazolin-6-yl]-2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate
PubChem CID143177707
Molecular FormulaC61H59N9O3S2
Molecular Weight1030.34 g/mol
Exact Mass1029.42
IUPAC Namemethyl 4-[4-(cyclopentylamino)-2-[[2-[2-(ethylcarbamoyl)phenyl]sulfanylphenyl]methylamino]quinazolin-6-yl]-2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate
SMILESCCNC(=O)c1ccccc1Sc1ccccc1CNc1nc(NC2CCCC2)c2cc(-c3ccc(C(=O)OC)c(Sc4ccccc4CNc4nc(Nc5ccccc5C(C)C)c5ccccc5n4)c3)ccc2n1
InChIInChI=1S/C61H59N9O3S2/c1-5-62-58(71)46-24-12-17-29-54(46)74-52-27-15-6-18-41(52)36-64-61-68-51-33-31-39(34-48(51)57(70-61)65-43-20-8-9-21-43)40-30-32-47(59(72)73-4)55(35-40)75-53-28-16-7-19-42(53)37-63-60-67-50-26-14-11-23-45(50)56(69-60)66-49-25-13-10-22-44(49)38(2)3/h6-7,10-19,22-35,38,43H,5,8-9,20-21,36-37H2,1-4H3,(H,62,71)(H2,63,66,67,69)(H2,64,65,68,70)
InChIKeyXRRKGXFATPBNJJ-UHFFFAOYSA-N
XLogP14.52
TPSA155.08 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001030.34
LogP ≤ 514.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze methyl 4-[4-(cyclopentylamino)-2-[[2-[2-(ethylcarbamoyl)phenyl]sulfanylphenyl]methylamino]quinazolin-6-yl]-2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate with MolForge

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Related Compounds

4-N-cyclopentyl-6-[4-(fluoromethyl)-3-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]quinazoline-2,4-diamine
CID 143177765
4-N-cyclopentyl-6-[4-(fluoromethyl)-3-[2-[[[6-methyl-4-(2-propan-2-ylanilino)-6,7-dihydroquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]quinazoline-2,4-diamine
CID 143177793
Methyl 2-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate
CID 11583903
2-[2-[[[4-(2-Propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoic acid
CID 11678033
Methyl 2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate
CID 11692296
methyl 5-[6-[[(2S)-2-[4-(methylcarbamoyl)quinolin-8-yl]propyl]amino]pyrimidin-4-yl]thiophene-2-carboxylate
CID 118982778
Methyl 5-[6-[[2-[4-(methylcarbamoyl)quinolin-8-yl]-3-methylsulfanylpropyl]amino]pyrimidin-4-yl]thiophene-2-carboxylate
CID 123562403
Methyl 5-[6-[2-[4-(methylcarbamoyl)quinolin-8-yl]ethylamino]pyrimidin-4-yl]thiophene-2-carboxylate
CID 134289077
2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[2-[[2-(2-carboxyphenyl)sulfanylphenyl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]benzoic acid
CID 143177638
methyl 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[4-[[(3Z,5Z)-2,3-dimethylocta-3,5,7-trien-4-yl]amino]-2-[[2-(2-methoxycarbonylphenyl)sulfanylphenyl]methylamino]quinazolin-6-yl]benzoate
CID 143177662
2-[2-[[[4-(Cyclopentylamino)-6-[4-(methoxymethyl)-3-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoic acid
CID 143177736
2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-[2-[[2-(2-carboxyphenyl)sulfanylphenyl]methylamino]-4-[[(3Z,5Z)-2,3-dimethylocta-3,5,7-trien-4-yl]amino]quinazolin-6-yl]benzoic acid
CID 143177782

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(cyclopentylamino)-2-[[2-[2-(ethylcarbamoyl)phenyl]sulfanylphenyl]methylamino]quinazolin-6-yl]-2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate?
The IUPAC name of methyl 4-[4-(cyclopentylamino)-2-[[2-[2-(ethylcarbamoyl)phenyl]sulfanylphenyl]methylamino]quinazolin-6-yl]-2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate (CID 143177707) is methyl 4-[4-(cyclopentylamino)-2-[[2-[2-(ethylcarbamoyl)phenyl]sulfanylphenyl]methylamino]quinazolin-6-yl]-2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate.
What is the SMILES notation for methyl 4-[4-(cyclopentylamino)-2-[[2-[2-(ethylcarbamoyl)phenyl]sulfanylphenyl]methylamino]quinazolin-6-yl]-2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate?
The canonical SMILES for methyl 4-[4-(cyclopentylamino)-2-[[2-[2-(ethylcarbamoyl)phenyl]sulfanylphenyl]methylamino]quinazolin-6-yl]-2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate is CCNC(=O)c1ccccc1Sc1ccccc1CNc1nc(NC2CCCC2)c2cc(-c3ccc(C(=O)OC)c(Sc4ccccc4CNc4nc(Nc5ccccc5C(C)C)c5ccccc5n4)c3)ccc2n1.
What is the InChIKey of methyl 4-[4-(cyclopentylamino)-2-[[2-[2-(ethylcarbamoyl)phenyl]sulfanylphenyl]methylamino]quinazolin-6-yl]-2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate?
The InChIKey is XRRKGXFATPBNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H59N9O3S2/c1-5-62-58(71)46-24-12-17-29-54(46)74-52-27-15-6-18-41(52)36-64-61-68-51-33-31-39(34-48(51)57(70-61)65-43-20-8-9-21-43)40-30-32-47(59(72)73-4)55(35-40)75-53-28-16-7-19-42(53)37-63-60-67-50-26-14-11-23-45(50)56(69-60)66-49-25-13-10-22-44(49)38(2)3/h6-7,10-19,22-35,38,43H,5,8-9,20-21,36-37H2,1-4H3,(H,62,71)(H2,63,66,67,69)(H2,64,65,68,70).
What are the key properties of methyl 4-[4-(cyclopentylamino)-2-[[2-[2-(ethylcarbamoyl)phenyl]sulfanylphenyl]methylamino]quinazolin-6-yl]-2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate?
methyl 4-[4-(cyclopentylamino)-2-[[2-[2-(ethylcarbamoyl)phenyl]sulfanylphenyl]methylamino]quinazolin-6-yl]-2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate has a molecular weight of 1030.34 g/mol, XLogP of 14.52, 19 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(cyclopentylamino)-2-[[2-[2-(ethylcarbamoyl)phenyl]sulfanylphenyl]methylamino]quinazolin-6-yl]-2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate is sourced from PubChem (CID 143177707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).