4-N-[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]quinazoline-2,4-diamine

C33H29F3N8O2S — CID 140961510

IUPAC4-N-[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]quinazoline-2,4-diamine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@@H]4CCC[C@H](Nc5nc(N)nc6ccccc56)C4)n3)c3cc(F)cc(F)c32)cc1
InChIInChI=1S/C33H29F3N8O2S/c1-18-9-11-22(12-10-18)47(45,46)44-17-25(24-13-19(34)14-26(35)29(24)44)30-38-16-27(36)32(42-30)40-21-6-4-5-20(15-21)39-31-23-7-2-3-8-28(23)41-33(37)43-31/h2-3,7-14,16-17,20-21H,4-6,15H2,1H3,(H,38,40,42)(H3,37,39,41,43)/t20-,21+/m0/s1
InChIKeyZUUDSDOZCKSBJS-LEWJYISDSA-N
MW658.71 g/mol
LogP6.42
Rot. Bonds7

About 4-N-[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]quinazoline-2,4-diamine

4-N-[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]quinazoline-2,4-diamine (PubChem CID 140961510) has the molecular formula C33H29F3N8O2S and a molecular weight of 658.71 g/mol. Its IUPAC name is 4-N-[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]quinazoline-2,4-diamine
PubChem CID140961510
Molecular FormulaC33H29F3N8O2S
Molecular Weight658.71 g/mol
Exact Mass658.21
IUPAC Name4-N-[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]quinazoline-2,4-diamine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@@H]4CCC[C@H](Nc5nc(N)nc6ccccc56)C4)n3)c3cc(F)cc(F)c32)cc1
InChIInChI=1S/C33H29F3N8O2S/c1-18-9-11-22(12-10-18)47(45,46)44-17-25(24-13-19(34)14-26(35)29(24)44)30-38-16-27(36)32(42-30)40-21-6-4-5-20(15-21)39-31-23-7-2-3-8-28(23)41-33(37)43-31/h2-3,7-14,16-17,20-21H,4-6,15H2,1H3,(H,38,40,42)(H3,37,39,41,43)/t20-,21+/m0/s1
InChIKeyZUUDSDOZCKSBJS-LEWJYISDSA-N
XLogP6.42
TPSA140.71 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.71
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

5-(5-Phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl)pyridine-3-sulfonamide
CID 51030730
N-(tert-butyl)-4-[5-(pyridin-2-ylamino)quinolin-3-yl]benzenesulfonamide
CID 16750106
2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-(pyrimidin-5-ylmethyl)benzenesulfonamide
CID 122690681
1-(3-Fluorophenyl)sulfonyl-4-piperazin-1-ylpyrrolo[3,2-c]quinoline
CID 90469115
4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide
CID 162653425
3-(1-(4-(1H-benzo[d]imidazol-1-yl)pyrimidin-2-ylamino)ethyl)-N-(naphthalen-1-yl)-4-(phenylsulfonyl)piperazine-1-carboxamide
CID 18354386
US10167270, Example 26
CID 25708371
4-[[[6-(6-Fluoro-3-pyridyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
CID 49773659
N-(3-(3-(9H-purin-6-yl)pyridin-2-ylamino)-2,4-difluorophenyl)benzenesulfonamide
CID 57343766
N-[3-amino-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]benzenesulfonamide
CID 60154828
N-[3-amino-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-4-methylbenzenesulfonamide
CID 60154829
N-[3-amino-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2,4-difluorobenzenesulfonamide
CID 60154830

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]quinazoline-2,4-diamine?
The IUPAC name of 4-N-[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]quinazoline-2,4-diamine (CID 140961510) is 4-N-[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]quinazoline-2,4-diamine.
What is the SMILES notation for 4-N-[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]quinazoline-2,4-diamine?
The canonical SMILES for 4-N-[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]quinazoline-2,4-diamine is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@@H]4CCC[C@H](Nc5nc(N)nc6ccccc56)C4)n3)c3cc(F)cc(F)c32)cc1.
What is the InChIKey of 4-N-[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]quinazoline-2,4-diamine?
The InChIKey is ZUUDSDOZCKSBJS-LEWJYISDSA-N. The full InChI is InChI=1S/C33H29F3N8O2S/c1-18-9-11-22(12-10-18)47(45,46)44-17-25(24-13-19(34)14-26(35)29(24)44)30-38-16-27(36)32(42-30)40-21-6-4-5-20(15-21)39-31-23-7-2-3-8-28(23)41-33(37)43-31/h2-3,7-14,16-17,20-21H,4-6,15H2,1H3,(H,38,40,42)(H3,37,39,41,43)/t20-,21+/m0/s1.
What are the key properties of 4-N-[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]quinazoline-2,4-diamine?
4-N-[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]quinazoline-2,4-diamine has a molecular weight of 658.71 g/mol, XLogP of 6.42, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]quinazoline-2,4-diamine is sourced from PubChem (CID 140961510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).