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

C27H26ClFN8O2S — CID 156822816

IUPAC2-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
SMILESCCc1cc(-c2cc(F)c3c(NS(=O)(=O)c4ccccc4Cl)ncnn23)cc2cnc(N[C@H]3CCCNC3)nc12
InChIInChI=1S/C27H26ClFN8O2S/c1-2-16-10-17(11-18-13-31-27(35-24(16)18)34-19-6-5-9-30-14-19)22-12-21(29)25-26(32-15-33-37(22)25)36-40(38,39)23-8-4-3-7-20(23)28/h3-4,7-8,10-13,15,19,30H,2,5-6,9,14H2,1H3,(H,31,34,35)(H,32,33,36)/t19-/m0/s1
InChIKeyUARKKKYSARMPCH-IBGZPJMESA-N
MW581.08 g/mol
LogP4.66
Rot. Bonds7

About 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

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 (PubChem CID 156822816) has the molecular formula C27H26ClFN8O2S and a molecular weight of 581.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID156822816
Molecular FormulaC27H26ClFN8O2S
Molecular Weight581.08 g/mol
Exact Mass580.16
IUPAC Name2-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
SMILESCCc1cc(-c2cc(F)c3c(NS(=O)(=O)c4ccccc4Cl)ncnn23)cc2cnc(N[C@H]3CCCNC3)nc12
InChIInChI=1S/C27H26ClFN8O2S/c1-2-16-10-17(11-18-13-31-27(35-24(16)18)34-19-6-5-9-30-14-19)22-12-21(29)25-26(32-15-33-37(22)25)36-40(38,39)23-8-4-3-7-20(23)28/h3-4,7-8,10-13,15,19,30H,2,5-6,9,14H2,1H3,(H,31,34,35)(H,32,33,36)/t19-/m0/s1
InChIKeyUARKKKYSARMPCH-IBGZPJMESA-N
XLogP4.66
TPSA126.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.08
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc(-c2cc(F)c3c(NS(=O)(=O)c4ccccc4Cl)ncnn23)cc2cnc(N[C@H]3CCCNC3)nc12.
What is the InChIKey of 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?
The InChIKey is UARKKKYSARMPCH-IBGZPJMESA-N. The full InChI is InChI=1S/C27H26ClFN8O2S/c1-2-16-10-17(11-18-13-31-27(35-24(16)18)34-19-6-5-9-30-14-19)22-12-21(29)25-26(32-15-33-37(22)25)36-40(38,39)23-8-4-3-7-20(23)28/h3-4,7-8,10-13,15,19,30H,2,5-6,9,14H2,1H3,(H,31,34,35)(H,32,33,36)/t19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 581.08 g/mol, XLogP of 4.66, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156822816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).