N-[7-[8-ethyl-2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]cyclohexanesulfonamide

C27H34N8O2S — CID 156822776

IUPACN-[7-[8-ethyl-2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]cyclohexanesulfonamide
SMILESCCc1cc(-c2ccc3c(NS(=O)(=O)C4CCCCC4)ncnn23)cc2cnc(N[C@H]3CCCNC3)nc12
InChIInChI=1S/C27H34N8O2S/c1-2-18-13-19(14-20-15-29-27(33-25(18)20)32-21-7-6-12-28-16-21)23-10-11-24-26(30-17-31-35(23)24)34-38(36,37)22-8-4-3-5-9-22/h10-11,13-15,17,21-22,28H,2-9,12,16H2,1H3,(H,29,32,33)(H,30,31,34)/t21-/m0/s1
InChIKeyZQEVXYXIASSEAQ-NRFANRHFSA-N
MW534.69 g/mol
LogP4.14
Rot. Bonds7

About N-[7-[8-ethyl-2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]cyclohexanesulfonamide

N-[7-[8-ethyl-2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]cyclohexanesulfonamide (PubChem CID 156822776) has the molecular formula C27H34N8O2S and a molecular weight of 534.69 g/mol. Its IUPAC name is N-[7-[8-ethyl-2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]cyclohexanesulfonamide.

Molecular Properties

Compound NameN-[7-[8-ethyl-2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]cyclohexanesulfonamide
PubChem CID156822776
Molecular FormulaC27H34N8O2S
Molecular Weight534.69 g/mol
Exact Mass534.25
IUPAC NameN-[7-[8-ethyl-2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]cyclohexanesulfonamide
SMILESCCc1cc(-c2ccc3c(NS(=O)(=O)C4CCCCC4)ncnn23)cc2cnc(N[C@H]3CCCNC3)nc12
InChIInChI=1S/C27H34N8O2S/c1-2-18-13-19(14-20-15-29-27(33-25(18)20)32-21-7-6-12-28-16-21)23-10-11-24-26(30-17-31-35(23)24)34-38(36,37)22-8-4-3-5-9-22/h10-11,13-15,17,21-22,28H,2-9,12,16H2,1H3,(H,29,32,33)(H,30,31,34)/t21-/m0/s1
InChIKeyZQEVXYXIASSEAQ-NRFANRHFSA-N
XLogP4.14
TPSA126.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.69
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[7-[8-ethyl-2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]cyclohexanesulfonamide with MolForge

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Related Compounds

8-ethyl-N-piperidin-3-yl-6-[4-(pyrrolidin-1-ylsulfanylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]quinazolin-2-amine
CID 156822778
2-chloro-N-[7-[8-ethyl-2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl]benzenesulfonamide
CID 156822816
tert-butyl (3S)-3-[[6-[4-[[4-(difluoromethoxy)phenyl]sulfonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-8-ethylquinazolin-2-yl]amino]piperidine-1-carboxylate
CID 166706155
2-chloro-N-[3-[8-ethyl-2-(piperidin-3-ylamino)quinazolin-6-yl]-1H-indazol-7-yl]benzenesulfonamide
CID 166693751
N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-6-methyl-2-pyridinyl]benzenesulfonamide
CID 166740466
2-chloro-N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-3-fluoro-2-pyridinyl]benzenesulfonamide
CID 138707719
6-[4-[(2-chlorophenyl)sulfanylamino]-3-fluorophenyl]-N-cyclohexyl-8-ethylquinazolin-2-amine;pyrrolidine
CID 142590442
2-[[(3R)-piperidin-3-yl]amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidine-6-carbonitrile
CID 168932145
2-chloro-N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-6-methylpyrazin-2-yl]benzenesulfonamide
CID 138706903
N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-(trifluoromethyl)phenyl]acetamide;methanamine
CID 142488761
N-cycloheptyl-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 95897104
5-ethyl-4-(5-methyl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 162663968

Frequently Asked Questions

What is the IUPAC name of N-[7-[8-ethyl-2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]cyclohexanesulfonamide?
The IUPAC name of N-[7-[8-ethyl-2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]cyclohexanesulfonamide (CID 156822776) is N-[7-[8-ethyl-2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]cyclohexanesulfonamide.
What is the SMILES notation for N-[7-[8-ethyl-2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]cyclohexanesulfonamide?
The canonical SMILES for N-[7-[8-ethyl-2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]cyclohexanesulfonamide is CCc1cc(-c2ccc3c(NS(=O)(=O)C4CCCCC4)ncnn23)cc2cnc(N[C@H]3CCCNC3)nc12.
What is the InChIKey of N-[7-[8-ethyl-2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]cyclohexanesulfonamide?
The InChIKey is ZQEVXYXIASSEAQ-NRFANRHFSA-N. The full InChI is InChI=1S/C27H34N8O2S/c1-2-18-13-19(14-20-15-29-27(33-25(18)20)32-21-7-6-12-28-16-21)23-10-11-24-26(30-17-31-35(23)24)34-38(36,37)22-8-4-3-5-9-22/h10-11,13-15,17,21-22,28H,2-9,12,16H2,1H3,(H,29,32,33)(H,30,31,34)/t21-/m0/s1.
What are the key properties of N-[7-[8-ethyl-2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]cyclohexanesulfonamide?
N-[7-[8-ethyl-2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]cyclohexanesulfonamide has a molecular weight of 534.69 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[8-ethyl-2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]cyclohexanesulfonamide is sourced from PubChem (CID 156822776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).