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

C60H61FN8OS2 — CID 143177793

IUPAC4-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
SMILESCOCc1ccccc1Sc1ccccc1CNc1nc(NC2CCCC2)c2cc(-c3ccc(CF)c(Sc4ccccc4CNc4nc(Nc5ccccc5C(C)C)c5c(n4)=CCC(C)C=5)c3)ccc2n1
InChIInChI=1S/C60H61FN8OS2/c1-38(2)47-20-10-11-21-50(47)65-58-48-31-39(3)25-29-51(48)66-60(69-58)63-36-44-16-6-13-23-54(44)72-56-33-41(26-27-42(56)34-61)40-28-30-52-49(32-40)57(64-46-18-8-9-19-46)68-59(67-52)62-35-43-15-5-12-22-53(43)71-55-24-14-7-17-45(55)37-70-4/h5-7,10-17,20-24,26-33,38-39,46H,8-9,18-19,25,34-37H2,1-4H3,(H2,62,64,67,68)(H2,63,65,66,69)
InChIKeyARCRJWVSDFOWQJ-UHFFFAOYSA-N
MW993.33 g/mol
LogP14.05
Rot. Bonds19

About 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

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 (PubChem CID 143177793) has the molecular formula C60H61FN8OS2 and a molecular weight of 993.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID143177793
Molecular FormulaC60H61FN8OS2
Molecular Weight993.33 g/mol
Exact Mass992.44
IUPAC Name4-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
SMILESCOCc1ccccc1Sc1ccccc1CNc1nc(NC2CCCC2)c2cc(-c3ccc(CF)c(Sc4ccccc4CNc4nc(Nc5ccccc5C(C)C)c5c(n4)=CCC(C)C=5)c3)ccc2n1
InChIInChI=1S/C60H61FN8OS2/c1-38(2)47-20-10-11-21-50(47)65-58-48-31-39(3)25-29-51(48)66-60(69-58)63-36-44-16-6-13-23-54(44)72-56-33-41(26-27-42(56)34-61)40-28-30-52-49(32-40)57(64-46-18-8-9-19-46)68-59(67-52)62-35-43-15-5-12-22-53(43)71-55-24-14-7-17-45(55)37-70-4/h5-7,10-17,20-24,26-33,38-39,46H,8-9,18-19,25,34-37H2,1-4H3,(H2,62,64,67,68)(H2,63,65,66,69)
InChIKeyARCRJWVSDFOWQJ-UHFFFAOYSA-N
XLogP14.05
TPSA108.91 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.33
LogP ≤ 514.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

6-[3-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-(fluoromethyl)phenyl]-2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine
CID 143177750
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
[2-[2-[[[4-(2,3-dihydro-1H-inden-1-ylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl hypofluorite
CID 143506497
[2-[2-[[[4-(Cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
CID 4993116
2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine
CID 11497288
[2-[2-[[[4-(Cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate
CID 11591392
4-N-cyclopentyl-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]quinazoline-2,4-diamine
CID 11634196
[2-[2-[[[4-(2-Propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
CID 11641944
[2-[2-[[[4-(2-Propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate
CID 11699589
[2-[2-[[[4-[4-(3H-indol-3-yl)piperidin-1-yl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
CID 17754345
[2-[2-[[[4-(Cyclohexylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
CID 17754479
3-[[2-[[2-[2-(Hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-(4-methylsulfanylphenyl)propan-1-ol
CID 17754823

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCc1ccccc1Sc1ccccc1CNc1nc(NC2CCCC2)c2cc(-c3ccc(CF)c(Sc4ccccc4CNc4nc(Nc5ccccc5C(C)C)c5c(n4)=CCC(C)C=5)c3)ccc2n1.
What is the InChIKey of 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?
The InChIKey is ARCRJWVSDFOWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H61FN8OS2/c1-38(2)47-20-10-11-21-50(47)65-58-48-31-39(3)25-29-51(48)66-60(69-58)63-36-44-16-6-13-23-54(44)72-56-33-41(26-27-42(56)34-61)40-28-30-52-49(32-40)57(64-46-18-8-9-19-46)68-59(67-52)62-35-43-15-5-12-22-53(43)71-55-24-14-7-17-45(55)37-70-4/h5-7,10-17,20-24,26-33,38-39,46H,8-9,18-19,25,34-37H2,1-4H3,(H2,62,64,67,68)(H2,63,65,66,69).
What are the key properties of 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?
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 has a molecular weight of 993.33 g/mol, XLogP of 14.05, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143177793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).